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

Comparison of polarizabilities for B1B95/6-31+G**

species name calculated experimental difference
C4H8O2 Butanoic acid 8.036    
NaLi lithium sodium 33.203 39.999 -6.796
NaLi lithium sodium 33.203 39.999 -6.796
SiH3Cl chlorosilane 4.985 9.113 -4.128
SiH3Cl chlorosilane 5.012 9.113 -4.101
ClF3 Chlorine trifluoride 3.686 7.483 -3.797
CH3CHClCH2CH3 Butane, 2-chloro- 8.920 12.499 -3.579
ClF3 Chlorine trifluoride 4.372 7.483 -3.111
CH2ClCH2CH3 Propane, 1-chloro- 7.006 10.000 -2.994
CH2ClCH2CH3 Propane, 1-chloro- 7.061 10.000 -2.939
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.885 11.301 -2.416
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.702 17.886 -2.184
PBr3 Phosphorus tribromide 12.233 14.380 -2.147
TiCl4 Titanium tetrachloride 12.862 15.001 -2.139
CSe2 Carbon diselenide 9.185 11.269 -2.085
PCl3 Phosphorus trichloride 8.561 10.634 -2.072
C6H5Br bromobenzene 12.663 14.700 -2.037
C5H12O 1-Pentanol 9.607 11.581 -1.974
AsCl3 Arsenous trichloride 9.432 11.370 -1.938
BCl3 Borane, trichloro- 6.769 8.700 -1.931
CS2 Carbon disulfide 6.831 8.749 -1.917
CS2 Carbon disulfide 6.847 8.749 -1.902
GeCl4 Germanium Tetrachloride 10.603 12.490 -1.888
BCl3 Borane, trichloro- 6.814 8.700 -1.886
BeH2 beryllium dihydride 2.494 4.340 -1.846
BeH2 beryllium dihydride 2.494 4.340 -1.846
SiCl4 Silane, tetrachloro- 9.528 11.269 -1.741
HCCCl Chloroacetylene 4.428 6.070 -1.642
CHBr3 bromoform 10.206 11.840 -1.634
(CH3)3CC(CH3)3 tetramethylbutane 13.983 15.610 -1.627
CH2Cl2 Methylene chloride 5.065 6.659 -1.594
Cl2CS Thiophosgene 7.997 9.573 -1.576
CH2Cl2 Methylene chloride 5.097 6.659 -1.563
CH2CHCHCH2 1,3-Butadiene 7.323 8.881 -1.558
CH2ClCHCl2 1,1,2-trichloroethane 8.748 10.260 -1.512
Cl2 Chlorine diatomic 3.099 4.610 -1.511
Cl2 Chlorine diatomic 3.112 4.610 -1.498
P Phosphorus atom 2.146 3.630 -1.484
CH2Br2 dibromomethane 7.282 8.680 -1.398
CH2Br2 dibromomethane 7.282 8.680 -1.398
As4 Arsenic tetramer 15.907 17.293 -1.386
C9H20 Nonane 16.011 17.370 -1.360
Si2H6 disilane 8.060 9.410 -1.349
Si2H6 disilane 8.060 9.410 -1.349
C16H10 Pyrene 28.378 29.720 -1.342
CCl3CHO trichloroacetaldehyde 9.173 10.500 -1.328
C5H11Cl Pentane, 1-chloro- 10.685 12.000 -1.315
C10H22 Decane 17.789 19.100 -1.311
H2Se Hydrogen selenide 3.471 4.770 -1.299
H2Se Hydrogen selenide 3.471 4.770 -1.299
AsH3 Arsine 4.177 5.468 -1.291
CH3CHBrCH3 i-propyl bromide 8.310 9.600 -1.290
CH3CH2Cl Ethyl chloride 5.306 6.590 -1.284
AsH3 Arsine 4.190 5.468 -1.278
CCl4 Carbon tetrachloride 8.726 10.002 -1.276
C2H3Br vinyl bromide 6.322 7.590 -1.268
CHFCl2 fluorodichloromethane 5.374 6.611 -1.237
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.801 8.030 -1.229
CHCl3 Chloroform 6.907 8.129 -1.222
CCl4 Carbon tetrachloride 8.782 10.002 -1.220
CH3CCl3 Ethane, 1,1,1-trichloro- 8.903 10.120 -1.216
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.214 8.401 -1.187
C2H3Cl Ethene, chloro- 5.225 6.410 -1.186
CH3SCH3 Dimethyl sulfide 6.365 7.550 -1.185
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.820 8.000 -1.181
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.324 6.499 -1.176
CHCl3 Chloroform 6.956 8.129 -1.173
CCl2O Phosgene 5.619 6.790 -1.171
Br2 Bromine diatomic 5.267 6.431 -1.164
Br2 Bromine diatomic 5.267 6.431 -1.164
CH3Br methyl bromide 4.446 5.610 -1.164
CH3Br methyl bromide 4.446 5.610 -1.164
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.991 8.150 -1.159
C2H4S Thiirane 5.751 6.910 -1.159
C2H4S Thiirane 5.751 6.910 -1.159
BBr3 Boron tribromide 10.197 11.351 -1.154
CH3SCH3 Dimethyl sulfide 6.396 7.550 -1.154
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.373 6.499 -1.126
BrCN Cyanogen bromide 4.704 5.824 -1.120
BrCN Cyanogen bromide 4.704 5.824 -1.120
C6H15N triethylamine 12.260 13.380 -1.119
C5H12 Propane, 2,2-dimethyl- 9.130 10.240 -1.109
P4 Phosphorus tetramer 12.480 13.589 -1.109
CFCl3 Trichloromonofluoromethane 7.142 8.249 -1.107
C6H12 Cyclohexane 9.894 11.000 -1.106
SiH4 Silane 3.676 4.777 -1.101
SiH4 Silane 3.677 4.777 -1.100
CHClCCl2 Trichloroethylene 8.658 9.751 -1.093
HBr hydrogen bromide 2.528 3.616 -1.088
HBr hydrogen bromide 2.528 3.616 -1.088
CH3CHCl2 Ethane, 1,1-dichloro- 7.077 8.161 -1.084
SiH4 Silane 3.694 4.777 -1.083
H2S Hydrogen sulfide 2.569 3.631 -1.062
CH3CH2SH ethanethiol 6.321 7.380 -1.058
H2S Hydrogen sulfide 2.577 3.631 -1.053
H2S Hydrogen sulfide 2.577 3.631 -1.053
CH3Cl Methyl chloride 3.369 4.416 -1.047
CH3Cl Methyl chloride 3.384 4.416 -1.032
CH3Cl Methyl chloride 3.384 4.416 -1.032
CH3CH2SH ethanethiol 6.355 7.380 -1.024
CH3CH2SH ethanethiol 6.355 7.380 -1.024
CH2ClCH2OH 2-Chloroethanol 5.875 6.880 -1.005
CH2CHCHCH2 1,3-Butadiene 7.880 8.881 -1.001
CH3CH2CH2CN Butanenitrile 7.399 8.400 -1.001
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.019 8.000 -0.982
C6H12 Cyclohexane 10.024 11.000 -0.976
C4H10O Methyl propyl ether 7.886 8.860 -0.974
HCl Hydrogen chloride 1.541 2.515 -0.973
HCl Hydrogen chloride 1.548 2.515 -0.967
HCl Hydrogen chloride 1.548 2.515 -0.967
CH3CH2SH ethanethiol 6.414 7.380 -0.966
CH2CCl2 Ethene, 1,1-dichloro- 6.868 7.830 -0.962
OCS Carbonyl sulfide 4.143 5.090 -0.947
C5H12O Propane, 1-ethoxy- 9.733 10.680 -0.946
OCS Carbonyl sulfide 4.159 5.090 -0.932
C2H6O2S Dimethyl sulfone 7.476 8.401 -0.925
C2H6O2S Dimethyl sulfone 7.476 8.401 -0.925
C8H18 Octane 14.328 15.239 -0.911
C5H10O 3-Pentanone 9.024 9.930 -0.906
NH2CH2CH2CH3 1-Propanamine 6.804 7.700 -0.896
CF2Cl2 difluorodichloromethane 5.475 6.370 -0.895
PF3 Phosphorus trifluoride 3.535 4.414 -0.879
C5H10 Cyclopentane 8.295 9.170 -0.875
C5H10 Cyclopentane 8.295 9.170 -0.875
C5H12 Pentane 9.009 9.879 -0.871
CH2FCl fluorochloromethane 3.641 4.509 -0.868
CHCCH2CH3 1-Butyne 6.543 7.410 -0.867
C3H7OC3H7 di-n-propyl ether 11.353 12.219 -0.866
CH3CH(NH2)CH3 2-Propanamine 6.904 7.769 -0.866
C6H14 Hexane 10.775 11.630 -0.854
CF2Cl2 difluorodichloromethane 5.516 6.370 -0.854
NH2CH2CH2CH3 1-Propanamine 6.849 7.700 -0.850
CH3CH2CH2CH3 Butane 7.171 8.020 -0.849
C5H10O 3-Pentanone 9.083 9.930 -0.847
C5H10 2-Pentene, (E)- 8.996 9.839 -0.843
CH3CH2CH2Br n-propyl bromide 8.233 9.070 -0.837
C2H5Br Ethyl bromide 6.445 7.280 -0.836
C2H5Br Ethyl bromide 6.445 7.280 -0.836
CH3CCH propyne 4.720 5.550 -0.830
CH3CCH propyne 4.720 5.550 -0.830
PH3 Phosphine 3.408 4.237 -0.828
C3H7OC3H7 di-n-propyl ether 11.392 12.219 -0.827
C7H16 heptane 12.547 13.371 -0.824
C3H8O2 Methane, dimethoxy- 6.877 7.700 -0.822
PH3 Phosphine 3.414 4.237 -0.822
PH3 Phosphine 3.414 4.237 -0.822
C6H12 hex-1-ene 10.843 11.650 -0.807
CH3CH2CH2CH3 Butane 7.214 8.020 -0.805
C5H8O Cyclopentanone 8.450 9.250 -0.800
C6H10O cyclohexanone 10.264 11.061 -0.796
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.084 9.879 -0.796
C4H10O Ethoxy ethane 7.945 8.730 -0.784
C4H10O 1-Butanol 7.803 8.570 -0.767
C14H10 Anthracene 25.934 26.700 -0.766
CH3CH2CH2CH3 Butane 7.255 8.020 -0.765
C6H5OCH3 Anisole 12.342 13.100 -0.758
CH3COCH2CH3 2-Butanone 7.434 8.190 -0.756
CH3CCCH3 2-Butyne 6.726 7.480 -0.754
C2H8N2 Ethylenediamine 6.448 7.200 -0.753
CH3OCH3 Dimethyl ether 4.410 5.160 -0.750
C5H10O 2-Pentanone 9.188 9.930 -0.742
N2O4 Dinitrogen tetroxide 5.755 6.495 -0.740
CH3CH2NH2 Ethylamine 5.133 5.870 -0.737
CH3CH2COOH Propanoic Acid 6.224 6.960 -0.736
CH3CH2OH Ethanol 4.382 5.112 -0.730
C4H10O Ethoxy ethane 8.001 8.730 -0.728
C6H5CHO benzaldehyde 12.075 12.800 -0.725
CH3SH Methanethiol 4.462 5.186 -0.725
CH3SH Methanethiol 4.465 5.186 -0.722
CH3SOCH3 Dimethyl sulfoxide 7.248 7.969 -0.722
CHOCH2CH2CH3 Butanal 7.459 8.180 -0.721
CH3OCH3 Dimethyl ether 4.441 5.160 -0.719
C6H10 1-Hexyne 10.182 10.900 -0.719
CH2CHCH2CH2CH3 1-pentene 8.933 9.650 -0.716
CF3Cl Methane, chlorotrifluoro- 3.937 4.650 -0.713
C3H6 Cyclopropane 4.935 5.640 -0.705
CH3SH Methanethiol 4.483 5.186 -0.703
CH3CH2OH Ethanol 4.412 5.112 -0.701
C5H11N Piperidine 9.620 10.320 -0.699
C2H2 Acetylene 2.790 3.487 -0.697
CH3CH(CH3)CH3 Isobutane 7.318 8.009 -0.692
CH3CH(CH3)CH3 Isobutane 7.318 8.009 -0.692
CH2CHCHO Acrolein 5.691 6.379 -0.689
CH2CO Ketene 3.712 4.400 -0.688
C3H7NO dimethylformamide 7.123 7.809 -0.686
C3H7NO dimethylformamide 7.123 7.809 -0.686
C2H2 Acetylene 2.803 3.487 -0.683
CF3Cl Methane, chlorotrifluoro- 3.970 4.650 -0.680
C3H6 Cyclopropane 4.963 5.640 -0.677
CF3Br Bromotrifluoromethane 4.973 5.650 -0.677
CF3Br Bromotrifluoromethane 4.973 5.650 -0.677
CH2CO Ketene 3.731 4.400 -0.668
C2H4O Ethylene oxide 3.776 4.431 -0.655
CH3CH2CHO Propanal 5.696 6.350 -0.654
C6H5CHO benzaldehyde 12.153 12.800 -0.647
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.404 8.049 -0.645
O3 Ozone 2.437 3.079 -0.643
C4H10O 2-Butanol, (.+/-.)- 7.930 8.570 -0.640
C4H6O2 2,3-Butanedione 7.564 8.201 -0.636
O3 Ozone 2.447 3.079 -0.632
C2H4O Ethylene oxide 3.799 4.431 -0.632
C5H11N Piperidine 9.690 10.320 -0.629
C5H5N Pyridine 8.864 9.493 -0.629
N2H4 Hydrazine 2.833 3.460 -0.627
N2H4 Hydrazine 2.833 3.460 -0.627
C4H8O2 Ethyl acetate 7.995 8.620 -0.625
C2N2 Cyanogen 4.393 5.015 -0.621
C2N2 Cyanogen 4.393 5.015 -0.621
C2H5CN ethyl cyanide 5.622 6.240 -0.618
CH3CH2CHO Propanal 5.733 6.350 -0.616
B2H6 Diborane 4.500 5.115 -0.615
B2H6 Diborane 4.505 5.115 -0.610
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.275 7.880 -0.606
C2H4 Ethylene 3.585 4.188 -0.602
B2H6 Diborane 4.524 5.115 -0.591
C2H4 Ethylene 3.599 4.188 -0.589
C2H4 Ethylene 3.599 4.188 -0.589
HCOOC2H5 Ethyl formate 6.293 6.880 -0.587
C3H7OH 1-Propanol 6.087 6.670 -0.583
CHF2Cl difluorochloromethane 3.858 4.440 -0.582
C4H4O Furan 6.653 7.230 -0.577
C3H7ONO Propyl nitrite 7.924 8.500 -0.576
C2H6 Ethane 3.661 4.226 -0.565
CH3OH Methyl alcohol 2.646 3.210 -0.563
CH3OH Methyl alcohol 2.646 3.210 -0.563
C3H7OH 1-Propanol 6.114 6.670 -0.556
C6H5F Fluorobenzene 9.644 10.200 -0.556
CH2CHCH2CH3 1-Butene 7.282 7.830 -0.548
CH3OH Methyl alcohol 2.663 3.210 -0.547
C4H4O Furan 6.690 7.230 -0.540
H2CO Formaldehyde 2.230 2.770 -0.539
CH3CHCHCH3 2-Butene, (E)- 7.345 7.880 -0.536
CH3COOH Acetic acid 4.615 5.149 -0.534
NH3 Ammonia 1.570 2.103 -0.533
CH2CHCH2CH2CH3 1-pentene 9.117 9.650 -0.532
C3H8O3 1,2,3-Propanetriol 7.328 7.860 -0.531
CH3COOCH3 methyl acetate 6.280 6.811 -0.530
CH2CHCH3 Propene 5.462 5.990 -0.527
H2CO Formaldehyde 2.244 2.770 -0.526
H2CO Formaldehyde 2.244 2.770 -0.526
C10H16 adamantane 15.407 15.930 -0.523
NH3 Ammonia 1.582 2.103 -0.520
NH3 Ammonia 1.582 2.103 -0.520
CH3COCH3 Acetone 5.750 6.270 -0.520
C3H4N2 1H-Pyrazole 6.721 7.230 -0.509
CH2CHCH2CH3 1-Butene 7.321 7.830 -0.509
C4H8O2 1,4-Dioxane 7.925 8.430 -0.505
C2H6 Ethane 3.724 4.226 -0.502
C2H6 Ethane 3.725 4.226 -0.501
CH2CHCH3 Propene 5.490 5.990 -0.499
CH3NH2 methyl amine 3.255 3.754 -0.498
CH2F2 Methane, difluoro- 2.264 2.761 -0.497
H2O Water 1.006 1.501 -0.495
C6H5OH phenol 10.416 10.909 -0.494
HCN Hydrogen cyanide 2.100 2.593 -0.493
C3H7ONO Propyl nitrite 8.009 8.500 -0.491
CHOCHCHCH3 2-Butenal 8.011 8.500 -0.489
SO2 Sulfur dioxide 3.396 3.882 -0.487
H2O Water 1.015 1.501 -0.486
C2H6 Ethane 3.742 4.226 -0.484
HCN Hydrogen cyanide 2.110 2.593 -0.483
HCN Hydrogen cyanide 2.110 2.593 -0.483
N2O Nitrous oxide 2.517 2.998 -0.481
CH2F2 Methane, difluoro- 2.282 2.761 -0.479
CH3NH2 methyl amine 3.275 3.754 -0.478
CH3NH2 methyl amine 3.275 3.754 -0.478
CH3COCH3 Acetone 5.792 6.270 -0.477
NO2 Nitrogen dioxide 2.439 2.910 -0.472
CH3OCHO methyl formate 4.582 5.050 -0.469
CH2CHCHO Acrolein 5.912 6.379 -0.468
N2O Nitrous oxide 2.530 2.998 -0.467
N2O Nitrous oxide 2.530 2.998 -0.467
CH3NO2 Methane, nitro- 4.333 4.800 -0.467
CHONH2 formamide 3.613 4.080 -0.466
CHONH2 formamide 3.613 4.080 -0.466
SO2 Sulfur dioxide 3.420 3.882 -0.463
NO2 Nitrogen dioxide 2.452 2.910 -0.459
NO2 Nitrogen dioxide 2.452 2.910 -0.459
SeF6 Selenium hexafluoride 4.866 5.320 -0.454
C4H2 Diacetylene 6.359 6.811 -0.451
C4H2 Diacetylene 6.359 6.811 -0.451
C2H5SC2H5 Diethyl sulfide 10.101 10.549 -0.449
C3H8 Propane 5.478 5.921 -0.443
C3H8 Propane 5.479 5.921 -0.442
CH4 Methane 2.008 2.448 -0.440
CH4 Methane 2.009 2.448 -0.439
GeH4 Germane 4.331 4.770 -0.439
CH3CHOHCH3 Isopropyl alcohol 6.231 6.670 -0.439
GeH4 Germane 4.332 4.770 -0.438
CH3NO2 Methane, nitro- 4.362 4.800 -0.438
CHONH2 formamide 3.645 4.080 -0.434
CH2CHCHO Acrolein 5.947 6.379 -0.432
CH4 Methane 2.016 2.448 -0.432
C4H5N Pyrrole 7.508 7.940 -0.432
C4H5N Pyrrole 7.508 7.940 -0.432
CF3CH2F 1,1,1,2-tetrafluoroethane 4.124 4.549 -0.425
C4H4O2 2-Oxetanone, 4-methylene- 7.575 8.000 -0.425
C10H8 naphthalene 16.975 17.400 -0.425
C10H8 naphthalene 16.975 17.400 -0.425
CH3F Methyl fluoride 2.121 2.540 -0.419
CH3F Methyl fluoride 2.121 2.540 -0.419
C3H4N2 1H-Imidazole 6.672 7.090 -0.418
SO3 Sulfur trioxide 3.880 4.297 -0.417
HD Deuterium hydride 0.373 0.791 -0.417
H2 Hydrogen diatomic 0.373 0.787 -0.414
H2 Hydrogen diatomic 0.373 0.787 -0.414
C3H8 Propane 5.508 5.921 -0.413
D2 Deuterium diatomic 0.373 0.783 -0.410
CH3F Methyl fluoride 2.134 2.540 -0.406
CH3CN Acetonitrile 3.876 4.280 -0.404
HCOOH Formic acid 2.926 3.319 -0.394
C6H4Cl2 1,3-dichlorobenzene 13.337 13.729 -0.392
C6H5Cl chlorobenzene 11.470 11.861 -0.390
CH3CN Acetonitrile 3.898 4.280 -0.382
SO3 Sulfur trioxide 3.917 4.297 -0.381
C3H4N2 1H-Imidazole 6.712 7.090 -0.378
CHF3 Methane, trifluoro- 2.424 2.801 -0.377
C6H6 Benzene 9.589 9.959 -0.370
GeF4 Germanium tetrafluoride 3.681 4.050 -0.369
HCOOH Formic acid 2.952 3.319 -0.367
HCOOH Formic acid 2.952 3.319 -0.367
CH3CONH2 Acetamide 5.306 5.670 -0.364
C5H9N Propanenitrile, 2,2-dimethyl- 9.234 9.591 -0.357
NF3 Nitrogen trifluoride 2.454 2.810 -0.355
CHF3 Methane, trifluoro- 2.447 2.801 -0.354
BF3 Borane, trifluoro- 2.067 2.420 -0.353
CH3NHCH3 Dimethylamine 5.095 5.447 -0.352
CF3CHF2 pentafluoroethane 4.273 4.623 -0.350
O2 Oxygen diatomic 1.212 1.562 -0.350
CH3CF3 Ethane, 1,1,1-trifluoro- 4.052 4.400 -0.348
C6H5CHCH2 Styrene 14.070 14.409 -0.339
CO2 Carbon dioxide 2.170 2.507 -0.337
HCOOH Formic acid 2.992 3.319 -0.327
C6H6 Benzene 9.632 9.959 -0.327
NF3 Nitrogen trifluoride 2.483 2.810 -0.327
C4H5N (E)-2-Butenenitrile 7.874 8.201 -0.326
CH2CCH2 allene 5.364 5.690 -0.326
CO2 Carbon dioxide 2.184 2.507 -0.324
CO2 Carbon dioxide 2.184 2.507 -0.324
GeF4 Germanium tetrafluoride 3.727 4.050 -0.323
F2SO Thionyl Fluoride 3.606 3.927 -0.321
C2H5F fluoroethane 3.852 4.164 -0.312
SiF4 Silicon tetrafluoride 3.015 3.319 -0.304
CH2CCH2 allene 5.388 5.690 -0.302
NO Nitric oxide 1.402 1.698 -0.296
C6H5CH3 toluene 11.565 11.861 -0.296
C3H6O3 1,3,5-Trioxane 6.724 7.020 -0.296
C3H6O3 1,3,5-Trioxane 6.724 7.020 -0.296
NO Nitric oxide 1.410 1.698 -0.288
NO Nitric oxide 1.410 1.698 -0.288
O2 Oxygen diatomic 1.275 1.562 -0.286
O2 Oxygen diatomic 1.280 1.562 -0.282
O2 Oxygen diatomic 1.280 1.562 -0.282
CF4 Carbon tetrafluoride 2.554 2.824 -0.271
C6H4O2 parabenzoquinone 10.960 11.229 -0.269
SF6 Sulfur Hexafluoride 4.225 4.490 -0.265
SF6 Sulfur Hexafluoride 4.225 4.490 -0.265
HF Hydrogen fluoride 0.564 0.800 -0.237
HF Hydrogen fluoride 0.564 0.800 -0.237
C4H4S Thiophene 8.777 9.010 -0.233
C6H5NH2 aniline 11.348 11.581 -0.232
CO Carbon monoxide 1.737 1.953 -0.216
CO Carbon monoxide 1.737 1.953 -0.216
CH3CHO Acetaldehyde 4.064 4.278 -0.214
FCN Cyanogen fluoride 2.339 2.550 -0.211
C2F6 hexafluoroethane 4.458 4.668 -0.209
N2 Nitrogen diatomic 1.522 1.710 -0.188
N2 Nitrogen diatomic 1.522 1.710 -0.188
C3F8 perfluoropropane 6.337 6.525 -0.187
CH3CHO Acetaldehyde 4.094 4.278 -0.184
N2 Nitrogen diatomic 1.530 1.710 -0.180
N2 Nitrogen diatomic 1.530 1.710 -0.180
C3H5Cl 1-Propene, 3-chloro- 7.227 7.400 -0.173
F2 Fluorine diatomic 0.992 1.160 -0.168
F2 Fluorine diatomic 0.992 1.160 -0.168
H2+ Hydrogen cation 0.313 0.469 -0.157
PF5 Phosphorus pentafluoride 3.534 3.650 -0.116
PF5 Phosphorus pentafluoride 3.573 3.650 -0.076
N(CH3)3 Trimethylamine 7.007 7.076 -0.069
C6H5NO2 Nitrobenzene 12.261 12.259 0.002
C3H2N2 Malononitrile 5.820 5.790 0.031
C3F6 hexafluoropropene 5.925 5.838 0.087
CO Carbon monoxide 2.045 1.953 0.092
C5H8 Spiropentane 8.225 8.049 0.176
C6H5CN phenyl cyanide 12.195 11.981 0.214
C5H12 Butane, 2-methyl- 9.015 8.770 0.246
N2 Nitrogen diatomic 2.058 1.710 0.348
C6F6 hexafluorobenzene 9.971 9.580 0.390
B3N3H6 borazine 8.619 8.000 0.619
C24H12 Coronene 43.370 42.499 0.871
C10H8 Azulene 18.575 15.520 3.055
MgO magnesium oxide 7.760 1.750 6.010
CaO Calcium monoxide 12.871 2.841 10.031