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Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B1B95/cc-pVDZ

species name calculated experimental difference
C4H8O2 Butanoic acid 7.321    
C60 Buckminsterfullerene 71.051 79.000 -7.949
NaLi lithium sodium 33.198 39.999 -6.801
NaLi lithium sodium 33.198 39.999 -6.801
ClF3 Chlorine trifluoride 2.813 7.483 -4.670
CH3CHClCH2CH3 Butane, 2-chloro- 8.243 12.499 -4.256
SiH3Cl chlorosilane 4.985 9.113 -4.129
ClF3 Chlorine trifluoride 3.364 7.483 -4.119
SiH3Cl chlorosilane 5.000 9.113 -4.113
Li Lithium atom 20.270 24.330 -4.060
Li Lithium atom 20.270 24.330 -4.060
PBr3 Phosphorus tribromide 10.443 14.380 -3.937
C6H5Br bromobenzene 11.033 14.700 -3.666
C16H10 Pyrene 26.065 29.720 -3.655
CHBr3 bromoform 8.284 11.840 -3.556
CH2ClCH2CH3 Propane, 1-chloro- 6.460 10.000 -3.540
CH2ClCH2CH3 Propane, 1-chloro- 6.518 10.000 -3.482
CSe2 Carbon diselenide 7.919 11.269 -3.351
GeCl4 Germanium Tetrachloride 9.286 12.490 -3.204
AsCl3 Arsenous trichloride 8.247 11.370 -3.123
PCl3 Phosphorus trichloride 7.558 10.634 -3.075
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.257 11.301 -3.044
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.845 17.886 -3.041
C14H10 Anthracene 23.771 26.700 -2.929
BBr3 Boron tribromide 8.526 11.351 -2.825
BCl3 Borane, trichloro- 5.908 8.700 -2.792
CS2 Carbon disulfide 5.968 8.749 -2.781
CS2 Carbon disulfide 5.972 8.749 -2.777
BCl3 Borane, trichloro- 5.937 8.700 -2.763
CH2Br2 dibromomethane 5.919 8.680 -2.761
CH2Br2 dibromomethane 5.919 8.680 -2.761
CH2ClCHCl2 1,1,2-trichloroethane 7.503 10.260 -2.758
Cl2CS Thiophosgene 6.822 9.573 -2.751
CCl3CHO trichloroacetaldehyde 7.752 10.500 -2.748
SiCl4 Silane, tetrachloro- 8.549 11.269 -2.720
CCl4 Carbon tetrachloride 7.310 10.002 -2.692
CCl4 Carbon tetrachloride 7.342 10.002 -2.660
As4 Arsenic tetramer 14.700 17.293 -2.593
CH3CCl3 Ethane, 1,1,1-trichloro- 7.648 10.120 -2.472
C5H12O 1-Pentanol 9.150 11.581 -2.431
CH2CHCHCH2 1,3-Butadiene 6.460 8.881 -2.421
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.013 8.401 -2.388
CFCl3 Trichloromonofluoromethane 5.867 8.249 -2.382
CHCl3 Chloroform 5.791 8.129 -2.339
CH2Cl2 Methylene chloride 4.346 6.659 -2.314
CHCl3 Chloroform 5.816 8.129 -2.313
CH2Cl2 Methylene chloride 4.362 6.659 -2.297
C2H3Br vinyl bromide 5.302 7.590 -2.289
CHClCCl2 Trichloroethylene 7.479 9.751 -2.272
Br2 Bromine diatomic 4.161 6.431 -2.271
Br2 Bromine diatomic 4.161 6.431 -2.271
(CH3)3CC(CH3)3 tetramethylbutane 13.351 15.610 -2.259
CH3CHBrCH3 i-propyl bromide 7.357 9.600 -2.243
HCCCl Chloroacetylene 3.881 6.070 -2.189
CHFCl2 fluorodichloromethane 4.430 6.611 -2.181
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.866 8.030 -2.164
C24H12 Coronene 40.350 42.499 -2.149
CCl2O Phosgene 4.660 6.790 -2.130
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.085 8.150 -2.065
C10H8 naphthalene 15.336 17.400 -2.064
C10H8 naphthalene 15.336 17.400 -2.064
P4 Phosphorus tetramer 11.558 13.589 -2.030
C6H5CHO benzaldehyde 10.772 12.800 -2.029
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.982 8.000 -2.018
C5H11Cl Pentane, 1-chloro- 9.992 12.000 -2.008
CH3CHCl2 Ethane, 1,1-dichloro- 6.181 8.161 -1.980
C6H5CHO benzaldehyde 10.827 12.800 -1.974
CF2Cl2 difluorodichloromethane 4.397 6.370 -1.973
Cl2 Chlorine diatomic 2.643 4.610 -1.967
N2O4 Dinitrogen tetroxide 4.530 6.495 -1.965
Cl2 Chlorine diatomic 2.646 4.610 -1.964
C6H5OCH3 Anisole 11.142 13.100 -1.957
BrCN Cyanogen bromide 3.869 5.824 -1.954
BrCN Cyanogen bromide 3.869 5.824 -1.954
CF2Cl2 difluorodichloromethane 4.422 6.370 -1.949
CH2CHCHCH2 1,3-Butadiene 6.957 8.881 -1.924
C6H4Cl2 1,3-dichlorobenzene 11.827 13.729 -1.902
C2H3Cl Ethene, chloro- 4.535 6.410 -1.875
H2Se Hydrogen selenide 2.896 4.770 -1.874
H2Se Hydrogen selenide 2.896 4.770 -1.874
CH2CCl2 Ethene, 1,1-dichloro- 5.960 7.830 -1.870
CH3Br methyl bromide 3.756 5.610 -1.854
CH3Br methyl bromide 3.756 5.610 -1.854
C9H20 Nonane 15.521 17.370 -1.850
CF3Br Bromotrifluoromethane 3.802 5.650 -1.848
CF3Br Bromotrifluoromethane 3.802 5.650 -1.848
C10H22 Decane 17.259 19.100 -1.840
C6H15N triethylamine 11.540 13.380 -1.839
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.175 8.000 -1.826
C6H5CHCH2 Styrene 12.622 14.409 -1.787
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.716 6.499 -1.784
C2H4S Thiirane 5.136 6.910 -1.773
C2H4S Thiirane 5.136 6.910 -1.773
CH3CH2Cl Ethyl chloride 4.825 6.590 -1.765
BeH2 beryllium dihydride 2.582 4.340 -1.758
BeH2 beryllium dihydride 2.582 4.340 -1.758
CH3CH2CH2Br n-propyl bromide 7.322 9.070 -1.748
CH3SCH3 Dimethyl sulfide 5.804 7.550 -1.746
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.759 6.499 -1.740
CH3SCH3 Dimethyl sulfide 5.823 7.550 -1.727
P Phosphorus atom 1.907 3.630 -1.723
C2H5Br Ethyl bromide 5.568 7.280 -1.713
C3F8 perfluoropropane 4.814 6.525 -1.711
C6H4O2 parabenzoquinone 9.529 11.229 -1.701
C6H5OH phenol 9.209 10.909 -1.700
HBr hydrogen bromide 1.916 3.616 -1.700
HBr hydrogen bromide 1.916 3.616 -1.700
C2H6O2S Dimethyl sulfone 6.709 8.401 -1.692
C2H6O2S Dimethyl sulfone 6.709 8.401 -1.692
C6H5Cl chlorobenzene 10.170 11.861 -1.691
C6H5F Fluorobenzene 8.534 10.200 -1.666
S Sulfur atom 1.235 2.900 -1.665
CH3CH2SH ethanethiol 5.727 7.380 -1.652
C5H5N Pyridine 7.845 9.493 -1.648
CH2ClCH2OH 2-Chloroethanol 5.237 6.880 -1.643
CH3CH2SH ethanethiol 5.747 7.380 -1.632
CH3CH2SH ethanethiol 5.747 7.380 -1.632
CF3Cl Methane, chlorotrifluoro- 3.036 4.650 -1.614
CH3CH2SH ethanethiol 5.775 7.380 -1.604
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.282 9.879 -1.598
CF3Cl Methane, chlorotrifluoro- 3.055 4.650 -1.595
C5H12 Propane, 2,2-dimethyl- 8.645 10.240 -1.594
C6H5NH2 aniline 9.992 11.581 -1.588
OCS Carbonyl sulfide 3.515 5.090 -1.575
PF3 Phosphorus trifluoride 2.845 4.414 -1.570
OCS Carbonyl sulfide 3.522 5.090 -1.568
C4H5N Pyrrole 6.411 7.940 -1.528
C4H5N Pyrrole 6.411 7.940 -1.528
C6H5NO2 Nitrobenzene 10.732 12.259 -1.528
C2H8N2 Ethylenediamine 5.677 7.200 -1.523
CH3CH2CH2CN Butanenitrile 6.889 8.400 -1.511
C3H4N2 1H-Pyrazole 5.721 7.230 -1.509
C6H12 hex-1-ene 10.149 11.650 -1.501
SeF6 Selenium hexafluoride 3.823 5.320 -1.497
C4H4O Furan 5.750 7.230 -1.480
C6H12 Cyclohexane 9.521 11.000 -1.479
C4H4O Furan 5.774 7.230 -1.456
C5H10O 3-Pentanone 8.481 9.930 -1.449
C6H10O cyclohexanone 9.617 11.061 -1.444
C6H6 Benzene 8.518 9.959 -1.441
CH2FCl fluorochloromethane 3.090 4.509 -1.420
CH3SOCH3 Dimethyl sulfoxide 6.550 7.969 -1.420
H2S Hydrogen sulfide 2.220 3.631 -1.410
CHCCH2CH3 1-Butyne 6.000 7.410 -1.410
C6H6 Benzene 8.550 9.959 -1.409
H2S Hydrogen sulfide 2.223 3.631 -1.407
H2S Hydrogen sulfide 2.223 3.631 -1.407
C4H4S Thiophene 7.603 9.010 -1.407
C4H6O2 2,3-Butanedione 6.802 8.201 -1.399
C6H10 1-Hexyne 9.505 10.900 -1.396
C6H5CH3 toluene 10.471 11.861 -1.390
NH2CH2CH2CH3 1-Propanamine 6.310 7.700 -1.389
C3H4N2 1H-Imidazole 5.702 7.090 -1.388
C5H8O Cyclopentanone 7.864 9.250 -1.386
C8H18 Octane 13.859 15.239 -1.380
CH3CH(NH2)CH3 2-Propanamine 6.390 7.769 -1.380
CH3Cl Methyl chloride 3.041 4.416 -1.375
AsH3 Arsine 4.098 5.468 -1.370
CH3Cl Methyl chloride 3.050 4.416 -1.366
CH3Cl Methyl chloride 3.050 4.416 -1.366
C3H4N2 1H-Imidazole 5.726 7.090 -1.364
CH2CHCHO Acrolein 5.017 6.379 -1.362
C3H7OC3H7 di-n-propyl ether 10.859 12.219 -1.360
C5H12O Propane, 1-ethoxy- 9.320 10.680 -1.360
AsH3 Arsine 4.108 5.468 -1.360
NH2CH2CH2CH3 1-Propanamine 6.341 7.700 -1.359
CH3CH2COOH Propanoic Acid 5.607 6.960 -1.354
C2F6 hexafluoroethane 3.319 4.668 -1.349
Cl Chlorine atom 0.838 2.180 -1.342
Cl Chlorine atom 0.838 2.180 -1.342
Cl Chlorine atom 0.838 2.180 -1.342
CHF2Cl difluorochloromethane 3.098 4.440 -1.341
C5H10 2-Pentene, (E)- 8.500 9.839 -1.340
C5H10O 2-Pentanone 8.591 9.930 -1.339
C4H10O Methyl propyl ether 7.523 8.860 -1.337
C6H12 Cyclohexane 9.665 11.000 -1.335
C4H4O2 2-Oxetanone, 4-methylene- 6.677 8.000 -1.323
CH2CHCH2CH2CH3 1-pentene 8.328 9.650 -1.322
O3 Ozone 1.768 3.079 -1.312
O3 Ozone 1.769 3.079 -1.311
CF3CHF2 pentafluoroethane 3.317 4.623 -1.306
CH3COCH2CH3 2-Butanone 6.893 8.190 -1.297
C3H8O3 1,2,3-Propanetriol 6.567 7.860 -1.293
C3H8O2 Methane, dimethoxy- 6.409 7.700 -1.291
C3H7ONO Propyl nitrite 7.216 8.500 -1.284
C3H7NO dimethylformamide 6.529 7.809 -1.280
C3H7NO dimethylformamide 6.529 7.809 -1.280
CHOCHCHCH3 2-Butenal 7.221 8.500 -1.279
C5H11N Piperidine 9.053 10.320 -1.267
CH3CCH propyne 4.286 5.550 -1.264
CH3CCH propyne 4.286 5.550 -1.264
CH2CO Ketene 3.146 4.400 -1.254
C3H7OC3H7 di-n-propyl ether 10.967 12.219 -1.252
C7H16 heptane 12.125 13.371 -1.246
CH2CO Ketene 3.156 4.400 -1.243
S Sulfur atom 1.662 2.900 -1.238
SF6 Sulfur Hexafluoride 3.254 4.490 -1.236
SF6 Sulfur Hexafluoride 3.254 4.490 -1.236
C4H8O2 Ethyl acetate 7.389 8.620 -1.231
HCl Hydrogen chloride 1.286 2.515 -1.229
HCl Hydrogen chloride 1.288 2.515 -1.227
HCl Hydrogen chloride 1.288 2.515 -1.227
C6H14 Hexane 10.404 11.630 -1.225
C5H10 Cyclopentane 7.944 9.170 -1.225
C5H10 Cyclopentane 7.944 9.170 -1.225
CHOCH2CH2CH3 Butanal 6.959 8.180 -1.220
CH2CHCHO Acrolein 5.164 6.379 -1.216
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.839 8.049 -1.210
CF3CH2F 1,1,1,2-tetrafluoroethane 3.344 4.549 -1.206
C3H7ONO Propyl nitrite 7.298 8.500 -1.202
CH3SH Methanethiol 3.989 5.186 -1.197
CH3SH Methanethiol 3.991 5.186 -1.195
CH2CHCHO Acrolein 5.189 6.379 -1.191
C5H12 Pentane 8.692 9.879 -1.188
C5H11N Piperidine 9.134 10.320 -1.186
CH3SH Methanethiol 4.001 5.186 -1.186
C2H6O2 1,2-Ethanediol 4.529 5.710 -1.181
SO2 Sulfur dioxide 2.702 3.882 -1.180
CH3CH2NH2 Ethylamine 4.694 5.870 -1.176
CH3CCCH3 2-Butyne 6.310 7.480 -1.171
SO2 Sulfur dioxide 2.713 3.882 -1.170
C4H10O 1-Butanol 7.415 8.570 -1.155
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.727 7.880 -1.153
C2N2 Cyanogen 3.867 5.015 -1.148
C2N2 Cyanogen 3.867 5.015 -1.148
C4H10O 2-Butanol, (.+/-.)- 7.423 8.570 -1.147
C4H10O Ethoxy ethane 7.583 8.730 -1.147
N2H4 Hydrazine 2.318 3.460 -1.142
N2H4 Hydrazine 2.318 3.460 -1.142
HCOOC2H5 Ethyl formate 5.739 6.880 -1.141
CH3NO2 Methane, nitro- 3.660 4.800 -1.139
CH3COOH Acetic acid 4.017 5.149 -1.133
CH2CHCH2CH3 1-Butene 6.704 7.830 -1.127
C10H16 adamantane 14.805 15.930 -1.125
CH3NO2 Methane, nitro- 3.677 4.800 -1.122
CH3COOCH3 methyl acetate 5.690 6.811 -1.120
C2H5SC2H5 Diethyl sulfide 9.435 10.549 -1.115
C6H5CN phenyl cyanide 10.873 11.981 -1.108
C3F6 hexafluoropropene 4.732 5.838 -1.106
SO3 Sulfur trioxide 3.194 4.297 -1.104
C4H10O Ethoxy ethane 7.627 8.730 -1.102
CH2CHCH2CH3 1-Butene 6.729 7.830 -1.101
CH3CH2CH2CH3 Butane 6.920 8.020 -1.100
C2H2 Acetylene 2.388 3.487 -1.099
CH3CH2CHO Propanal 5.252 6.350 -1.098
C2H2 Acetylene 2.393 3.487 -1.094
F2SO Thionyl Fluoride 2.833 3.927 -1.094
Na Sodium atom 23.020 24.110 -1.090
Na Sodium atom 23.020 24.110 -1.090
GeF4 Germanium tetrafluoride 2.967 4.050 -1.082
SO3 Sulfur trioxide 3.215 4.297 -1.082
C4H8O2 1,4-Dioxane 7.349 8.430 -1.081
CH3CONH2 Acetamide 4.593 5.670 -1.077
Ar Argon atom 0.588 1.664 -1.077
C4H2 Diacetylene 5.736 6.811 -1.074
C4H2 Diacetylene 5.736 6.811 -1.074
C3H5Cl 1-Propene, 3-chloro- 6.327 7.400 -1.074
NF3 Nitrogen trifluoride 1.737 2.810 -1.072
CH3CH2CHO Propanal 5.278 6.350 -1.071
CHONH2 formamide 3.009 4.080 -1.071
CHONH2 formamide 3.009 4.080 -1.071
C5H9N Propanenitrile, 2,2-dimethyl- 8.523 9.591 -1.068
C4H5N (E)-2-Butenenitrile 7.135 8.201 -1.065
C3H6O3 1,3,5-Trioxane 5.955 7.020 -1.065
C3H6O3 1,3,5-Trioxane 5.955 7.020 -1.065
NO2 Nitrogen dioxide 1.849 2.910 -1.062
C2H5CN ethyl cyanide 5.178 6.240 -1.062
NO2 Nitrogen dioxide 1.852 2.910 -1.059
NO2 Nitrogen dioxide 1.852 2.910 -1.059
NF3 Nitrogen trifluoride 1.754 2.810 -1.056
GeF4 Germanium tetrafluoride 2.999 4.050 -1.051
CHONH2 formamide 3.030 4.080 -1.050
CH3CH2CH2CH3 Butane 6.971 8.020 -1.048
Si2H6 disilane 8.371 9.410 -1.039
Si2H6 disilane 8.371 9.410 -1.039
CH3OCH3 Dimethyl ether 4.133 5.160 -1.027
CH3COCH3 Acetone 5.250 6.270 -1.020
CH3CH2CH2CH3 Butane 7.000 8.020 -1.020
CH3CH2OH Ethanol 4.093 5.112 -1.019
CH2CHCH3 Propene 4.972 5.990 -1.017
CH3CH(CH3)CH3 Isobutane 6.994 8.009 -1.016
CH3CH(CH3)CH3 Isobutane 6.994 8.009 -1.016
CH3OCHO methyl formate 4.037 5.050 -1.013
C3H6 Cyclopropane 4.633 5.640 -1.007
C2H4 Ethylene 3.181 4.188 -1.006
CH3CF3 Ethane, 1,1,1-trifluoro- 3.394 4.400 -1.005
CH3OCH3 Dimethyl ether 4.157 5.160 -1.003
CH2CHCH3 Propene 4.991 5.990 -0.999
C2H4 Ethylene 3.189 4.188 -0.998
C2H4 Ethylene 3.189 4.188 -0.998
CH3CHCHCH3 2-Butene, (E)- 6.883 7.880 -0.998
CH3CH2OH Ethanol 4.115 5.112 -0.998
CF4 Carbon tetrafluoride 1.830 2.824 -0.994
CH3COCH3 Acetone 5.278 6.270 -0.991
C3H6 Cyclopropane 4.650 5.640 -0.990
N2O Nitrous oxide 2.029 2.998 -0.969
N2O Nitrous oxide 2.034 2.998 -0.964
N2O Nitrous oxide 2.034 2.998 -0.964
C2H4O Ethylene oxide 3.474 4.431 -0.957
CHF3 Methane, trifluoro- 1.851 2.801 -0.949
C6F6 hexafluorobenzene 8.636 9.580 -0.944
C3H7OH 1-Propanol 5.729 6.670 -0.941
C2H4O Ethylene oxide 3.490 4.431 -0.940
CHF3 Methane, trifluoro- 1.865 2.801 -0.936
HCOOH Formic acid 2.415 3.319 -0.904
C3H7OH 1-Propanol 5.766 6.670 -0.904
HCOOH Formic acid 2.432 3.319 -0.888
HCOOH Formic acid 2.432 3.319 -0.888
CH2CCH2 allene 4.803 5.690 -0.887
CH2F2 Methane, difluoro- 1.880 2.761 -0.881
CH3CHOHCH3 Isopropyl alcohol 5.792 6.670 -0.878
CH2CCH2 allene 4.817 5.690 -0.873
CH2F2 Methane, difluoro- 1.892 2.761 -0.869
HCOOH Formic acid 2.452 3.319 -0.867
PF5 Phosphorus pentafluoride 2.810 3.650 -0.839
B Boron atom 2.207 3.030 -0.823
B Boron atom 2.207 3.030 -0.823
PF5 Phosphorus pentafluoride 2.835 3.650 -0.815
CH3OH Methyl alcohol 2.407 3.210 -0.802
CH3OH Methyl alcohol 2.408 3.210 -0.802
CH3NH2 methyl amine 2.956 3.754 -0.797
NH3 Ammonia 1.306 2.103 -0.797
NH3 Ammonia 1.312 2.103 -0.790
NH3 Ammonia 1.312 2.103 -0.790
CH3OH Methyl alcohol 2.420 3.210 -0.790
H2CO Formaldehyde 1.980 2.770 -0.790
PH3 Phosphine 3.451 4.237 -0.786
CH3NH2 methyl amine 2.971 3.754 -0.782
CH3NH2 methyl amine 2.971 3.754 -0.782
PH3 Phosphine 3.455 4.237 -0.782
PH3 Phosphine 3.455 4.237 -0.782
H2CO Formaldehyde 1.990 2.770 -0.780
H2CO Formaldehyde 1.990 2.770 -0.780
SiF4 Silicon tetrafluoride 2.542 3.319 -0.777
SiH4 Silane 4.010 4.777 -0.768
SiH4 Silane 4.010 4.777 -0.768
HCN Hydrogen cyanide 1.826 2.593 -0.767
HCN Hydrogen cyanide 1.831 2.593 -0.763
HCN Hydrogen cyanide 1.831 2.593 -0.763
CH3CN Acetonitrile 3.520 4.280 -0.759
SiH4 Silane 4.023 4.777 -0.755
CH3CN Acetonitrile 3.534 4.280 -0.746
BF3 Borane, trifluoro- 1.681 2.420 -0.739
C Carbon atom 1.027 1.760 -0.733
C Carbon atom 1.027 1.760 -0.733
CH3NHCH3 Dimethylamine 4.723 5.447 -0.724
O2 Oxygen diatomic 0.840 1.562 -0.722
H2O Water 0.783 1.501 -0.718
CO2 Carbon dioxide 1.792 2.507 -0.715
H2O Water 0.787 1.501 -0.714
CO2 Carbon dioxide 1.800 2.507 -0.707
CO2 Carbon dioxide 1.800 2.507 -0.707
C2H6 Ethane 3.563 4.226 -0.663
O2 Oxygen diatomic 0.910 1.562 -0.652
O2 Oxygen diatomic 0.910 1.562 -0.652
O2 Oxygen diatomic 0.910 1.562 -0.652
NO Nitric oxide 1.047 1.698 -0.652
NO Nitric oxide 1.048 1.698 -0.650
NO Nitric oxide 1.048 1.698 -0.650
C3H2N2 Malononitrile 5.152 5.790 -0.638
N Nitrogen atom 0.468 1.100 -0.632
C3H8 Propane 5.298 5.921 -0.624
C3H8 Propane 5.300 5.921 -0.622
CH3F Methyl fluoride 1.920 2.540 -0.620
CH3F Methyl fluoride 1.921 2.540 -0.619
CH3F Methyl fluoride 1.930 2.540 -0.610
CH3CHO Acetaldehyde 3.672 4.278 -0.606
FCN Cyanogen fluoride 1.944 2.550 -0.606
C3H8 Propane 5.320 5.921 -0.602
C2H6 Ethane 3.628 4.226 -0.598
C2H6 Ethane 3.629 4.226 -0.597
N(CH3)3 Trimethylamine 6.487 7.076 -0.589
CH3CHO Acetaldehyde 3.692 4.278 -0.586
C2H6 Ethane 3.642 4.226 -0.585
C2H5F fluoroethane 3.585 4.164 -0.579
H Hydrogen atom 0.095 0.667 -0.572
H Hydrogen atom 0.095 0.667 -0.572
N Nitrogen atom 0.550 1.100 -0.550
B2H6 Diborane 4.566 5.115 -0.550
B2H6 Diborane 4.572 5.115 -0.543
F2 Fluorine diatomic 0.618 1.160 -0.542
F2 Fluorine diatomic 0.618 1.160 -0.542
O Oxygen atom 0.267 0.802 -0.535
O Oxygen atom 0.267 0.802 -0.535
B2H6 Diborane 4.586 5.115 -0.529
CO Carbon monoxide 1.430 1.953 -0.523
CO Carbon monoxide 1.430 1.953 -0.523
N2 Nitrogen diatomic 1.216 1.710 -0.494
N2 Nitrogen diatomic 1.216 1.710 -0.494
N2 Nitrogen diatomic 1.218 1.710 -0.492
N2 Nitrogen diatomic 1.218 1.710 -0.492
CH4 Methane 1.967 2.448 -0.481
CH4 Methane 1.968 2.448 -0.480
CH4 Methane 1.972 2.448 -0.476
HF Hydrogen fluoride 0.372 0.800 -0.428
HF Hydrogen fluoride 0.372 0.800 -0.428
F Fluorine atom 0.137 0.557 -0.420
F Fluorine atom 0.137 0.557 -0.420
GeH4 Germane 4.387 4.770 -0.383
GeH4 Germane 4.388 4.770 -0.382
C5H8 Spiropentane 7.670 8.049 -0.379
CO Carbon monoxide 1.610 1.953 -0.343
HD Deuterium hydride 0.449 0.791 -0.342
H2 Hydrogen diatomic 0.449 0.787 -0.339
H2 Hydrogen diatomic 0.449 0.787 -0.339
D2 Deuterium diatomic 0.449 0.783 -0.335
N2 Nitrogen diatomic 1.432 1.710 -0.278
He Helium atom 0.046 0.208 -0.163
C5H12 Butane, 2-methyl- 8.633 8.770 -0.136
H2+ Hydrogen cation 0.344 0.469 -0.125
B3N3H6 borazine 8.043 8.000 0.042
Be Beryllium atom 6.019 5.600 0.419
Be Beryllium atom 6.019 5.600 0.419
C10H8 Azulene 16.726 15.520 1.206
CaO Calcium monoxide 6.581 2.841 3.740
MgO magnesium oxide 7.165 1.750 5.415