Coding conventions for ARTSCAT, version4, Column 29 (Vibrational and rotational assignments). Conventions are species specific. $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ Water molecule Vibrational and rotational coding for Water v: v1v2v3 vibrational quantum numbers J Ka Kc: rotational quantum numbers Up: upper lo: lower WARNING: the upper and lower g have a "strange" value in HITRAN. There is no physical reason. However, these "strange" values were kept because they are consistent with the Einstein factor. g_upper=(2*J'+1)xfactor g_lower=(2*J"+1)xfactor This factor ??? is set to factor= 1 for the (010) vibration state factor= 3 for the (020) vibration state factor= 6 all other vibrational state up low up lo v v J Ka Kc J Ka Kc @ H2O-162 209914679.09 90.0 90.0 000 000 7 5 2 7 5 3 @ H2O-162 486533180.09 66.0 66.0 000 000 5 4 1 5 4 2 @ H2O-182 512255372.98 66.0 66.0 000 000 5 4 1 5 4 2 @ H2O-162 824669093.47 42.0 42.0 000 000 3 3 0 3 3 1 @ H2O-182 853539107.17 42.0 42.0 000 000 3 3 0 3 3 1 @ H2O-162 892302271.99 102.0 102.0 000 000 8 5 3 8 5 4 @ H2O-182 956307961.77 102.0 102.0 000 000 8 5 3 8 5 4 @ H2O-181 1603829691.81 11.0 9.0 010 010 5 1 5 4 2 2 @ H2O-161 2160274473.10 9.0 11.0 010 010 4 2 2 5 1 5 @ H2O-162 2394562279.03 78.0 78.0 000 000 6 4 2 6 4 3 @ H2O-182 2521554364.24 78.0 78.0 000 000 6 4 2 6 4 3 @ H2O-162 2973941183.36 150.0 150.0 000 000 12 6 6 12 6 7 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ Methane CH4-211 and CH4-311 See HITRAN for the notation g_upper=factor_sym x(2*J'+1) g_lower=factor_sym x(2*J"+1) with factor_sym= 5 (A1 or A2 sym), factor_sym=3 (F1, F2) and factor_sym=2 (E sym) The J is just on the left-hand side of the "E F2 A1 etc..." symetries up low up low < vibration><.......Rotation.....> J J @ CH4-211 31867938.29 21.0 21.0 0 0 0 0 1A1 0 0 0 0 1A1 3F2 1 3F1 1 @ CH4-211 44848951.72 81.0 81.0 0 0 0 0 1A1 0 0 0 0 1A1 13F2 1 13F1 1 @ CH4-211 70391269.14 69.0 69.0 0 0 0 0 1A1 0 0 0 0 1A1 11F2 1 11F1 1 @ CH4-211 101449767.79 57.0 57.0 0 0 0 0 1A1 0 0 0 0 1A1 9F2 1 9F1 1 @ CH4-211 106756094.29 45.0 45.0 0 0 0 0 1A1 0 0 0 0 1A1 7F2 1 7F1 1 @ CH4-211 107595513.18 33.0 33.0 0 0 0 0 1A1 0 0 0 0 1A1 5F2 1 5F1 1 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ Methane CH4-212 (in fact CH3D) upper lower upper lower Vib vib J K sym J K sym CH4-212 1161860780518.88 GROUND GROUND 5 4 E 4 4 E CH4-212 1162427238368.27 GROUND GROUND 5 1 E 4 1 E CH4-212 1162464952259.49 GROUND GROUND 5 0 A2 4 0 A1 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ CO2 All transitions are within the ground vibrational state For CO2, this depends on the isotopic species: CO2-628: no hyperfine structure. CO2-627 hyperfine structure, we have to indicate F' and F" (upper and lower F values) J": lower J value X=R means that the upper J is equal to J" g_upper=(2*J'+1) g_lower=(2*J"+1) For CO2-627, one has to deal with hyperfine structure g_upper=2*F'+1 g_lower=2*F"+1 CO2 molecule F' X J" F" @ CO2-628 22075787833.70 3.0 1.0 R 0e @ CO2-627 22700465394.94 6.0 6.0 2.5 R 0e 2.5 @ CO2-627 22701244855.35 8.0 6.0 3.5 R 0e 2.5 @ CO2-627 22701634585.56 4.0 6.0 1.5 R 0e 2.5 @ CO2-628 44151455750.42 5.0 3.0 R 1e @ CO2-627 45401260561.60 6.0 4.0 2.5 R 1e 1.5 @ CO2-627 45401410457.83 8.0 8.0 3.5 R 1e 3.5 @ CO2-627 45401590333.31 6.0 8.0 2.5 R 1e 3.5 @ CO2-627 45401800188.04 4.0 4.0 1.5 R 1e 1.5 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ CO molecule vib=001 transition within the first vibrational state vib=000 transition within the ground state g_upper g_lower vib J' J" @ CO-38 103803078624.01 6.0 2.0 001 1 0 @ CO-38 104711359834.01 6.0 2.0 000 1 0 @ CO-28 108806914540.49 3.0 1.0 001 1 0 @ CO-36 109220478236.30 6.0 2.0 001 1 0 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ H2CO, or H2S or SO2 or H2SO4 g_upper=2*J'+1 g_lower=2*J"+1 g_upper g_lower J'Ka'Kc' J"Ka"Kc" @ H2S-121 89497042486.74 45.0 39.0 7 1 6 6 4 3 @ H2S-121 119665157535.28 9.0 11.0 4 2 2 5 1 5 @ H2S-121 149662390882.76 63.0 57.0 10 3 8 9 4 5 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ H2O2 For H2O2, we have to deal with the torsion=v4 (represented by two quantumnumbers) and the vibration (v1-v3 and v5-v6) 0 0 002 0 0 is for v1=0, v2==0, v3=0 v4=(02) v5=0, v6=0 The rotational numbers J Ka Kc are "classical" upper lower upper lower vib tor vib vib tor vib J Ka Kc J Ka Kc @ H2O2-1661 1292405286.44 0 0 002 0 0 0 0 004 0 0 21 1 20 20 2 18 @ H2O2-1661 1585302517.90 0 0 001 0 0 0 0 003 0 0 35 2 34 34 3 32 @ H2O2-1661 2237351114.05 0 0 001 0 0 0 0 003 0 0 8 2 6 9 1 8 @ H2O2-1661 2752994141.81 0 0 003 0 0 0 0 001 0 0 10 1 10 9 2 8 @ H2O2-1661 3965954426.88 0 0 014 0 0 0 0 022 0 0 14 10 5 13 9 5 @ H2O2-1661 4647082891.46 0 0 001 0 0 0 0 003 0 0 13 0 13 12 1 11 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ HO2 See Saito, J. Mol. Spectr 65 pp229-235 (1977) One has to deal with the spin-rotation structure and of the hyperfine structure J= N+1/2 or J=N-1/2 F=J+1/2 or F=J-1/2 So: N, Ka Kc are the "classical" rotational quantum numbers j=- if J=N-1/2 and j=+ if J=N+/2 Example 23 1 22 22- 22 2 21 21- [N',Ka',Kc']=[23,1,22] F'=22, J'=21.5, --- [N",Ka",Kc"]=[23,1,22] F"=21, J3=22.5 The g_upper and g_lower degeneracy are related to g_upper=(2xF'+1) g_lower=(2xF"+1) g_upper g_lower <...upper.....><..lower.......> N Ka Kc F j N Ka Kc F j @ HO2-166 5179094587.42 5.0 5.0 2 1 1 2+ 2 1 2 2+ @ HO2-166 5182931930.89 7.0 7.0 2 1 1 3+ 2 1 2 3+ @ HO2-166 5757544135.14 5.0 5.0 2 1 1 2- 2 1 2 2- @ HO2-166 5771904193.87 3.0 3.0 2 1 1 1- 2 1 2 1- @ HO2-166 9279535910.97 47.0 45.0 23 1 22 23- 22 2 21 22- @ HO2-166 9283043482.72 45.0 43.0 23 1 22 22- 22 2 21 21- @ HO2-166 10144886840.98 31.0 31.0 15 2 13 15+ 15 2 14 15+ @ HO2-166 10145456446.65 33.0 33.0 15 2 13 16+ 15 2 14 16+ @ HO2-166 10404956798.30 31.0 31.0 15 2 13 15- 15 2 14 15- @ HO2-166 10405796217.18 29.0 29.0 15 2 13 14- 15 2 14 14- $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ HCL and HF v' v"= when v'=v"=1, this transition is within the fisrt excited state v' v"= when v'=v"=0, this transition is within the ground state N' and N" = upper and lower N value J' and J": upper and lower J value R: means that N'-N"=1 For v=0: g_upper=2x(2J'+1) g-lower=2x(2J"+1) For v=1 (no hyperfine structure) g_upper=8x(2N'+1) g-lower=8x(2N"+1) g_upper g_lower v' v" J' N" J" @ HCl-17 606789048682.72 24.0 8.0 1 1 R 0 @ HCl-15 607688216202.00 24.0 8.0 1 1 R 0 @ HCl-17 624964356179.17 8.0 8.0 0 0 1.5 R 0 1.5 @ HCl-17 624977816860.53 12.0 8.0 0 0 2.5 R 0 1.5 @ HCl-17 624988309596.56 4.0 8.0 0 0 0.5 R 0 1.5 @ HCl-15 625901597340.61 8.0 8.0 0 0 1.5 R 0 1.5 @ HCl-15 625918745469.21 12.0 8.0 0 0 2.5 R 0 1.5 @ HCl-15 625931996295.86 4.0 8.0 0 0 0.5 R 0 1.5 @ HCl-17 1213205065609.96 40.0 24.0 1 1 R 1 @ HCl-15 1215002231457.93 40.0 24.0 1 1 R 1 @ HCl-17 1249558618568.94 12.0 12.0 0 0 2.5 R 1 2.5 @ HCl-17 1249558618568.94 8.0 4.0 0 0 1.5 R 1 0.5 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ Ozone g_upper=2*J'+1 g_lower=2*J"+1 For ozone, one has to deal with hyperfine structure for the 17O species for O3-676 and O3-667 g_upper=2*F'+1 g_lower=2*F"+1 g_upper g_lower v' v" J'Ka'Kc' J"Ka"Kc" F' F" @ O3-666 789694600.00 63.0 65.0 000 000 31 5 27 32 4 28 @ O3-666 1087764800.00 67.0 65.0 000 000 33 4 30 32 5 27 @ O3-666 2488277401.40 41.0 43.0 010 010 20 3 17 21 2 20 @ O3-666 2594073500.00 93.0 95.0 000 000 46 7 39 47 6 42 @ O3-666 5027519520.66 21.0 19.0 010 010 10 1 9 9 2 8 @ O3-676 6380003215.68 36.0 38.0 000 000 15 3 13 16 2 14 17.5 18.5 @ O3-676 6380153111.91 26.0 28.0 000 000 15 3 13 16 2 14 12.5 13.5 @ O3-676 6380482883.61 34.0 36.0 000 000 15 3 13 16 2 14 16.5 17.5 @ O3-676 6380512862.86 28.0 30.0 000 000 15 3 13 16 2 14 13.5 14.5 @ O3-676 6380692738.33 30.0 32.0 000 000 15 3 13 16 2 14 14.5 15.5 @ O3-676 6380692738.33 32.0 34.0 000 000 15 3 13 16 2 14 15.5 16.5 @ O3-676 8348560411.89 38.0 40.0 000 000 18 3 15 19 2 18 18.5 19.5 @ O3-676 8348590391.14 40.0 42.0 000 000 18 3 15 19 2 18 19.5 20.5 @ O3-676 8348650349.63 36.0 38.0 000 000 18 3 15 19 2 18 17.5 18.5 @ O3-676 8348770266.61 42.0 44.0 000 000 18 3 15 19 2 18 20.5 21.5 @ O3-676 8348830225.10 34.0 36.0 000 000 18 3 15 19 2 18 16.5 17.5 @ O3-676 8349070059.07 32.0 34.0 000 000 18 3 15 19 2 18 15.5 16.5 @ O3-667 8665111268.29 10.0 8.0 000 000 4 0 4 3 1 3 4.5 3.5 @ O3-667 8665890728.69 12.0 10.0 000 000 4 0 4 3 1 3 5.5 4.5 @ O3-667 8665950687.18 8.0 6.0 000 000 4 0 4 3 1 3 3.5 2.5 @ O3-667 8666969981.53 14.0 12.0 000 000 4 0 4 3 1 3 6.5 5.5 @ O3-667 8895711626.99 38.0 40.0 000 000 16 3 14 17 2 15 18.5 19.5 @ O3-667 8895771585.48 28.0 30.0 000 000 16 3 14 17 2 15 13.5 14.5 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ OCS g_upper=2*J'+1 g_lower=2*J"+1 @ O2-67 9000.00 0.31677E-40 296 0.29204470751E-19 0.000E+00 62.0 65.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 000 32 32 31 32 32 30 @ O2-67 23500.00 0.13629E-39 296 0.31020807195E-19 0.000E+00 62.0 67.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 000 33 33 31 33 33 32 @ O2-68 40100.00 0.35804E-43 296 0.97600307854E-19 0.000E+00 121.0 121.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 000 60 60 @ O2-68 40500.00 0.79894E-43 296 0.94437532676E-19 0.000E+00 119.0 119.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 000 59 59 @ O2-66 40800.00 0.21511E-43 296 0.99915319645E-19 0.000E+00 119.0 119.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 000 59 59 @ O2-66 40800.00 0.14795E-46 296 0.12971846739E-18 0.000E+00 119.0 119.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 001 59 59 @ O2-68 40900.00 0.17528E-42 296 0.91325060263E-19 0.000E+00 117.0 117.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 000 58 58 @ O2-68 41400.00 0.38235E-42 296 0.88263015761E-19 0.000E+00 115.0 115.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 000 57 57 @ O2-66 41700.00 0.75730E-46 296 0.12326345242E-18 0.000E+00 115.0 115.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 001 57 57 @ O2-66 41700.00 0.11210E-42 296 0.93386498285E-19 0.000E+00 115.0 115.0 16726.000 16839.000 16726.000 18901.000 16726.000 27550.000 12151.000 0.75 0.75 0.75 0.75 0.00 0.70 0.30 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 000 57 57 G-upper g_lower J' J" @ OCS-822 11409711522.71 3.0 1.0 1 0 @ OCS-632 11865725842.62 3.0 1.0 1 0 @ OCS-624 12123847155.78 6.0 2.0 1 0 $$$$$$$$$$$$$$$$$$$$$ Molecular oxygen ===> For O16-O16 and O16-O18, We just have a spin structure. So the J value can take 3 values which are: J=N,N-1 and N+1 Condition: J cannot be negative (of course) we do not have to deal with an hyperfine stucture So, there is no F_upper or F_lower rotational quantum numbers. (In fact, F_upper=J_upper and F_lower=J_lower) ========================================================================== ===> For O16-O17, we have to deal with I(O17)=5.2. The J value can take 3 values which are: J=N,N-1 and N+1 Condition: J cannot be negative (of course) In addition, one has to deal with the hyperfine structure. (I(O17)=5/2 For this reason, F_upper (and F_lower) can take 6 different values, which are: F_upper= J_upper-5/2, J_upper-3/2, J_upper-1/2, J_upper+1/2, J_upper+3/2 and J_upper+5/2 Condition: one should ALWAYS have J and F cannot be negative (of course) ATTENTION: Here, I have coded F+.5 (as in the JPL catalog) ================================================================= G_upper= (2*F_upper+1) for O16-O17 G_upper= (2*J_upper+1) for O16-O16 and O16-O18 =================================================================== Vib: VIB=000 for transitions within the ground state Vib=001 for transitions withing the v=1 (first excited) vibrational state UPPER LOWER sigma G_sup G_inf Vib N J F+.5 N J F+.5 @ O2-67 693475.3277E+06 0.18006E-30 296 0.36837841351E-21 0.000E+00 8.0 10.0 16726.000 ---- 0.000E+00 000 5 6 4 3 3 5 F'=3.5 F"=4.5 G_upper=2*3.5+1 G_lower=2*4.5+1 @ O2-67 693489.8026E+06 0.28171E-29 296 0.36836848128E-21 0.000E+00 8.0 8.0 16726.000 ---- 0.000E+00 000 5 6 4 3 3 4 F'=3.5 F"=3.5 G_upper=2*3.5+1 G_lower=2*4.5+1 @ O2-67 693500.5568E+06 0.70179E-29 296 0.36836252194E-21 0.000E+00 8.0 6.0 16726.000 ---- 0.000E+00 000 5 6 4 3 3 3 @ O2-66 706775.4249E+06 0.99085E-22 296 0.31277392416E-19 0.000E+00 9.0 7.0 16726.000 ---- 0.000E+00 001 5 4 3 3 G_upper=2*4+1 G_lower=2*3+1 @ O2-66 715392.9800E+06 0.19038E-18 296 0.36425852508E-21 0.000E+00 9.0 7.0 16726.000 ---- 0.000E+00 000 5 4 3 3 @ O2-68 731186.6780E+06 0.57846E-18 296 0.32073351285E-21 0.000E+00 9.0 9.0 16726.000 ---- 0.000E+00 000 5 4 3 4 @ O2-67 750637.9001E+06 0.31905E-19 296 0.32975594932E-21 0.000E+00 4.0 4.0 16726.000 ---- 0.000E+00 000 5 4 2 3 4 2 @ O2-67 750693.0711E+06 0.10641E-19 296 0.32972019329E-21 0.000E+00 4.0 6.0 16726.000 ---- 0.000E+00 000 5 4 2 3 4 3 @ O2-67 750696.2538E+06 0.10641E-19 296 0.32975594932E-21 0.000E+00 6.0 4.0 16726.000 ---- 0.000E+00 000 5 4 3 3 4 2 @ O2-67 750751.4248E+06 0.36455E-19 296 0.32972019329E-21 0.000E+00 6.0 6.0 16726.000 ---- 0.000E+00 000 5 4 3 3 4 3 @ O2-67 750828.3467E+06 0.16725E-19 296 0.32966854571E-21 0.000E+00 6.0 8.0 16726.000 ---- 0.000E+00 000 5 4 3 3 4 4 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ g-upper or lower = (2xJ+1)xfactor factor= 6 for K=0, 1, 2, 4,5 etc.. factor=12 for K=3, 6, 9 etc.. g_up g_low vib_up vib-low rot_up rot_low J' K' J" K" @ NH3-4111 1745091898.02 372.0 372.0 0 0 0 0 a 0 0 0 0 s 15 3 0 a 15 3 0 s 12 @ NH3-4111 2434224821.22 540.0 540.0 0 0 0 0 a 0 0 0 0 s 22 9 0 a 22 9 0 s 12 @ NH3-4111 2443608325.16 270.0 270.0 0 0 0 0 a 0 0 0 0 s 22 8 0 a 22 8 0 s 6 @ NH3-4111 2455000438.56 258.0 258.0 0 0 0 0 a 0 0 0 0 s 21 7 0 a 21 7 0 s @ NH3-4111 2458987678.25 246.0 246.0 0 0 0 0 a 0 0 0 0 s 20 4 0 a 20 4 0 s @ NH3-4111 2479013814.45 246.0 246.0 0 0 0 0 a 0 0 0 0 s 20 2 0 a 20 2 0 s @ NH3-4111 2497690884.58 246.0 246.0 0 0 0 0 a 0 0 0 0 s 20 1 0 a 20 1 0 s @ NH3-4111 2152466258616.61 186.0 174.0 0 0 0 0 a 0 0 0 0 a 15 8 0 a 14 1 0 a 6 @ NH3-4111 2160667201222.18 186.0 186.0 0 1 0 0 s 0 1 0 0 a 15 1 0 s 15 5 0 a 6 @ NH3-4111 2165669778010.33 42.0 30.0 0 1 0 0 s 0 1 0 0 s 3 1 0 s 2 2 0 s 6 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ PH3 J' K' J" K" @ PH3-4111 62200.00 3 3 3 -3 @ PH3-4111 93900.00 12 -6 12 6 @ PH3-4111 255900.00 13 6 13 -6 @ PH3-4111 434100.00 4 -3 4 3 @ PH3-4111 642300.00 14 -6 14 6 @ PH3-4111 1504800.00 15 6 15 -6 @ PH3-4111 2157318355700.00 9 4 8 1 @ PH3-4111 2174976899000.00 8 1 7 2 @ PH3-4111 2197496458700.00 7 2 6 5 @ PH3-4111 2208598847800.00 11 9 10 -6 @ PH3-4111 2208598857000.00 11 -9 10 6 @ PH3-4111 2233155054600.00 10 -6 9 3 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$ Propane t' and t" are for the torsion J'Ka'Kc' t' J"Ka"Kc" t" @ C3H8 1371415700.00 20 7 14 0 19 8 11 0 @ C3H8 1371776600.00 20 7 14 1 19 8 12 1 @ C3H8 1371828200.00 20 7 14 5 19 8 11 5 @ C3H8 1372379400.00 20 7 13 0 19 8 12 0 @ C3H8 1372430900.00 20 7 13 2 19 8 11 2 @ C3H8 1764296700.00 28 10 18 2 27 11 16 2 @ C3H8 1764368800.00 28 10 19 0 27 11 16 0 @ C3H8 1764373000.00 28 10 18 0 27 11 17 0 $$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$