National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

III.G.11.

Comparison of polarizabilities for B1B95/aug-cc-pVDZ

species name calculated experimental difference
C4H8O2 Butanoic acid 8.662    
NaLi lithium sodium 33.318 39.999 -6.682
Li Lithium atom 20.553 24.330 -3.777
Li Lithium atom 20.553 24.330 -3.777
ClF3 Chlorine trifluoride 4.067 7.483 -3.416
SiH3Cl chlorosilane 6.316 9.113 -2.797
ClF3 Chlorine trifluoride 4.703 7.483 -2.780
SiH3Cl chlorosilane 6.333 9.113 -2.780
CH3CHClCH2CH3 Butane, 2-chloro- 9.806 12.499 -2.693
CH2ClCH2CH3 Propane, 1-chloro- 7.927 10.000 -2.073
CH2ClCH2CH3 Propane, 1-chloro- 8.027 10.000 -1.972
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.899 11.301 -1.401
BeH2 beryllium dihydride 3.084 4.340 -1.256
BeH2 beryllium dihydride 3.084 4.340 -1.256
C6H5Br bromobenzene 13.513 14.700 -1.187
C5H12O 1-Pentanol 10.459 11.581 -1.121
CH2CHCHCH2 1,3-Butadiene 7.866 8.881 -1.015
Na Sodium atom 23.274 24.110 -0.836
Na Sodium atom 23.274 24.110 -0.836
CSe2 Carbon diselenide 10.493 11.269 -0.776
CS2 Carbon disulfide 7.987 8.749 -0.762
CS2 Carbon disulfide 7.988 8.749 -0.761
BCl3 Borane, trichloro- 8.017 8.700 -0.682
BCl3 Borane, trichloro- 8.018 8.700 -0.682
HCCCl Chloroacetylene 5.391 6.070 -0.679
PBr3 Phosphorus tribromide 13.717 14.380 -0.663
PF3 Phosphorus trifluoride 3.837 4.414 -0.578
C2H3Br vinyl bromide 7.020 7.590 -0.570
N2O4 Dinitrogen tetroxide 5.938 6.495 -0.557
CHBr3 bromoform 11.312 11.840 -0.528
C5H12 Propane, 2,2-dimethyl- 9.718 10.240 -0.521
PCl3 Phosphorus trichloride 10.123 10.634 -0.511
BrCN Cyanogen bromide 5.330 5.824 -0.494
BrCN Cyanogen bromide 5.330 5.824 -0.494
AsCl3 Arsenous trichloride 10.890 11.370 -0.481
CH2Cl2 Methylene chloride 6.188 6.659 -0.472
CH2Cl2 Methylene chloride 6.188 6.659 -0.471
O3 Ozone 2.614 3.079 -0.465
O3 Ozone 2.614 3.079 -0.465
CH3CH2Cl Ethyl chloride 6.157 6.590 -0.433
C6H12 Cyclohexane 10.571 11.000 -0.429
CH2Br2 dibromomethane 8.256 8.680 -0.424
CH2Br2 dibromomethane 8.256 8.680 -0.424
C2H3Cl Ethene, chloro- 5.988 6.410 -0.422
C2H4S Thiirane 6.508 6.910 -0.402
C2H4S Thiirane 6.508 6.910 -0.402
C6H12 Cyclohexane 10.605 11.000 -0.395
CH3Br methyl bromide 5.235 5.610 -0.375
CH3Br methyl bromide 5.235 5.610 -0.375
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.145 6.499 -0.354
Cl2CS Thiophosgene 9.221 9.573 -0.352
H2Se Hydrogen selenide 4.428 4.770 -0.342
H2Se Hydrogen selenide 4.428 4.770 -0.342
CH3CH2CH2CN Butanenitrile 8.060 8.400 -0.340
HBr hydrogen bromide 3.283 3.616 -0.333
HBr hydrogen bromide 3.283 3.616 -0.333
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.172 6.499 -0.327
CCl2O Phosgene 6.476 6.790 -0.314
Cl2 Chlorine diatomic 4.296 4.610 -0.314
Cl2 Chlorine diatomic 4.296 4.610 -0.314
CHFCl2 fluorodichloromethane 6.310 6.611 -0.301
C6H10O cyclohexanone 10.763 11.061 -0.298
C2H6O2S Dimethyl sulfone 8.113 8.401 -0.288
C2H6O2S Dimethyl sulfone 8.113 8.401 -0.288
As4 Arsenic tetramer 17.019 17.293 -0.274
C5H8O Cyclopentanone 8.979 9.250 -0.271
CH3SCH3 Dimethyl sulfide 7.281 7.550 -0.269
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.132 8.401 -0.268
CH3SCH3 Dimethyl sulfide 7.283 7.550 -0.267
GeCl4 Germanium Tetrachloride 12.225 12.490 -0.265
NO2 Nitrogen dioxide 2.650 2.910 -0.260
NO2 Nitrogen dioxide 2.650 2.910 -0.260
NO2 Nitrogen dioxide 2.650 2.910 -0.260
CH3CH(NH2)CH3 2-Propanamine 7.510 7.769 -0.259
AsH3 Arsine 5.222 5.468 -0.246
C3H6 Cyclopropane 5.409 5.640 -0.231
C3H6 Cyclopropane 5.411 5.640 -0.229
AsH3 Arsine 5.241 5.468 -0.227
C2H4O Ethylene oxide 4.215 4.431 -0.216
C2H4O Ethylene oxide 4.216 4.431 -0.215
Cl Chlorine atom 1.971 2.180 -0.209
Cl Chlorine atom 1.971 2.180 -0.209
Cl Chlorine atom 1.971 2.180 -0.209
NH2CH2CH2CH3 1-Propanamine 7.492 7.700 -0.208
NH2CH2CH2CH3 1-Propanamine 7.492 7.700 -0.207
N2O Nitrous oxide 2.791 2.998 -0.207
N2O Nitrous oxide 2.791 2.998 -0.207
N2O Nitrous oxide 2.792 2.998 -0.206
C5H11Cl Pentane, 1-chloro- 11.796 12.000 -0.204
CH2CO Ketene 4.197 4.400 -0.203
CH2CO Ketene 4.198 4.400 -0.202
Ar Argon atom 1.471 1.664 -0.194
CH2CHCHO Acrolein 6.189 6.379 -0.191
CH3COCH2CH3 2-Butanone 8.001 8.190 -0.189
OCS Carbonyl sulfide 4.901 5.090 -0.189
OCS Carbonyl sulfide 4.902 5.090 -0.188
CH3CH2COOH Propanoic Acid 6.773 6.960 -0.187
Br2 Bromine diatomic 6.245 6.431 -0.186
Br2 Bromine diatomic 6.245 6.431 -0.186
CH2F2 Methane, difluoro- 2.577 2.761 -0.184
CH2F2 Methane, difluoro- 2.577 2.761 -0.183
CH2ClCHCl2 1,1,2-trichloroethane 10.081 10.260 -0.180
NF3 Nitrogen trifluoride 2.630 2.810 -0.180
NF3 Nitrogen trifluoride 2.631 2.810 -0.179
H2CO Formaldehyde 2.593 2.770 -0.177
H2CO Formaldehyde 2.593 2.770 -0.176
H2CO Formaldehyde 2.593 2.770 -0.176
S Sulfur atom 2.725 2.900 -0.175
S Sulfur atom 2.725 2.900 -0.175
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.856 8.030 -0.174
C5H10O 3-Pentanone 9.757 9.930 -0.173
CH3CH2NH2 Ethylamine 5.699 5.870 -0.171
CH3CH2CH2CH3 Butane 7.851 8.020 -0.168
CH3Cl Methyl chloride 4.248 4.416 -0.167
CH3Cl Methyl chloride 4.248 4.416 -0.167
CH3Cl Methyl chloride 4.249 4.416 -0.167
O2 Oxygen diatomic 1.405 1.562 -0.157
C4H10O Methyl propyl ether 8.714 8.860 -0.146
CH3CH2OH Ethanol 4.967 5.112 -0.145
C2H8N2 Ethylenediamine 7.055 7.200 -0.145
CH2FCl fluorochloromethane 4.365 4.509 -0.145
C5H10 2-Pentene, (E)- 9.696 9.839 -0.143
CH3CH2OH Ethanol 4.969 5.112 -0.143
H2O Water 1.358 1.501 -0.143
H2O Water 1.358 1.501 -0.143
C2N2 Cyanogen 4.874 5.015 -0.140
C2N2 Cyanogen 4.874 5.015 -0.140
CF3Cl Methane, chlorotrifluoro- 4.513 4.650 -0.137
P4 Phosphorus tetramer 13.452 13.589 -0.137
CF3Cl Methane, chlorotrifluoro- 4.513 4.650 -0.137
CH3COOH Acetic acid 5.014 5.149 -0.135
CH3CCH propyne 5.415 5.550 -0.135
CH3CCH propyne 5.415 5.550 -0.135
H2S Hydrogen sulfide 3.496 3.631 -0.134
H2S Hydrogen sulfide 3.496 3.631 -0.134
O Oxygen atom 0.668 0.802 -0.134
O Oxygen atom 0.668 0.802 -0.134
CH3OCH3 Dimethyl ether 5.027 5.160 -0.133
H2S Hydrogen sulfide 3.498 3.631 -0.132
CH3OCH3 Dimethyl ether 5.028 5.160 -0.132
CH3CH2SH ethanethiol 7.252 7.380 -0.128
CH3CH2SH ethanethiol 7.252 7.380 -0.128
CH3CH2SH ethanethiol 7.252 7.380 -0.128
C5H5N Pyridine 9.367 9.493 -0.127
CHOCH2CH2CH3 Butanal 8.054 8.180 -0.126
CH3CH2CHO Propanal 6.224 6.350 -0.125
CH3CH2CHO Propanal 6.225 6.350 -0.125
CHF3 Methane, trifluoro- 2.676 2.801 -0.124
CHF3 Methane, trifluoro- 2.677 2.801 -0.124
CH3CCl3 Ethane, 1,1,1-trichloro- 9.999 10.120 -0.121
SeF6 Selenium hexafluoride 5.201 5.320 -0.119
HCl Hydrogen chloride 2.395 2.515 -0.119
HCl Hydrogen chloride 2.395 2.515 -0.119
CF3Br Bromotrifluoromethane 5.531 5.650 -0.119
CF3Br Bromotrifluoromethane 5.531 5.650 -0.119
HCl Hydrogen chloride 2.396 2.515 -0.118
C2H6O2 1,2-Ethanediol 5.593 5.710 -0.117
F Fluorine atom 0.440 0.557 -0.117
F Fluorine atom 0.440 0.557 -0.117
HCN Hydrogen cyanide 2.477 2.593 -0.116
HCN Hydrogen cyanide 2.477 2.593 -0.116
HCN Hydrogen cyanide 2.477 2.593 -0.116
SO2 Sulfur dioxide 3.772 3.882 -0.110
SO2 Sulfur dioxide 3.772 3.882 -0.110
O2 Oxygen diatomic 1.452 1.562 -0.110
O2 Oxygen diatomic 1.453 1.562 -0.109
O2 Oxygen diatomic 1.453 1.562 -0.109
CHCCH2CH3 1-Butyne 7.305 7.410 -0.105
BF3 Borane, trifluoro- 2.318 2.420 -0.102
C5H12 Pentane 9.782 9.879 -0.098
CH3NO2 Methane, nitro- 4.703 4.800 -0.097
CH3NO2 Methane, nitro- 4.703 4.800 -0.096
C2H4 Ethylene 4.095 4.188 -0.093
CH3CH2SH ethanethiol 7.287 7.380 -0.093
C4H4O Furan 7.138 7.230 -0.092
C2H4 Ethylene 4.096 4.188 -0.092
C2H4 Ethylene 4.096 4.188 -0.092
C4H4O Furan 7.141 7.230 -0.089
N2H4 Hydrazine 3.371 3.460 -0.089
N2H4 Hydrazine 3.371 3.460 -0.089
C2H2 Acetylene 3.398 3.487 -0.089
C2H2 Acetylene 3.399 3.487 -0.088
C6H5CHO benzaldehyde 12.715 12.800 -0.085
CF3CH2F 1,1,1,2-tetrafluoroethane 4.466 4.549 -0.083
C3H4N2 1H-Pyrazole 7.147 7.230 -0.083
CH3CH2CH2CH3 Butane 7.937 8.020 -0.082
CH3CH2CH2CH3 Butane 7.938 8.020 -0.082
CF4 Carbon tetrafluoride 2.744 2.824 -0.081
CH2ClCH2OH 2-Chloroethanol 6.800 6.880 -0.080
CH3CH(CH3)CH3 Isobutane 7.930 8.009 -0.080
CH3CH(CH3)CH3 Isobutane 7.930 8.009 -0.080
GeF4 Germanium tetrafluoride 3.971 4.050 -0.079
C4H6O2 2,3-Butanedione 8.122 8.201 -0.079
NO Nitric oxide 1.620 1.698 -0.078
NO Nitric oxide 1.620 1.698 -0.078
NO Nitric oxide 1.620 1.698 -0.078
N Nitrogen atom 1.025 1.100 -0.075
CH3OH Methyl alcohol 3.135 3.210 -0.075
CH3OH Methyl alcohol 3.135 3.210 -0.075
CH3OH Methyl alcohol 3.135 3.210 -0.075
C5H12O Propane, 1-ethoxy- 10.608 10.680 -0.072
HCOOH Formic acid 3.248 3.319 -0.071
HCOOH Formic acid 3.248 3.319 -0.071
C6H5OCH3 Anisole 13.028 13.100 -0.071
HCOOH Formic acid 3.249 3.319 -0.070
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.081 8.150 -0.069
C2H5Br Ethyl bromide 7.212 7.280 -0.068
CH3CHCl2 Ethane, 1,1-dichloro- 8.092 8.161 -0.068
C5H11N Piperidine 10.253 10.320 -0.067
HF Hydrogen fluoride 0.739 0.800 -0.061
HF Hydrogen fluoride 0.739 0.800 -0.061
CO2 Carbon dioxide 2.447 2.507 -0.060
CO2 Carbon dioxide 2.447 2.507 -0.060
CO2 Carbon dioxide 2.447 2.507 -0.060
C2H5CN ethyl cyanide 6.182 6.240 -0.058
F2 Fluorine diatomic 1.103 1.160 -0.057
F2 Fluorine diatomic 1.103 1.160 -0.057
CO Carbon monoxide 1.896 1.953 -0.057
CO Carbon monoxide 1.896 1.953 -0.057
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.993 8.049 -0.056
C3H8O2 Methane, dimethoxy- 7.649 7.700 -0.051
C5H11N Piperidine 10.271 10.320 -0.049
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.833 9.879 -0.047
B2H6 Diborane 5.070 5.115 -0.045
NH3 Ammonia 2.059 2.103 -0.044
NH3 Ammonia 2.059 2.103 -0.044
NH3 Ammonia 2.059 2.103 -0.044
CF3CHF2 pentafluoroethane 4.581 4.623 -0.042
BBr3 Boron tribromide 11.309 11.351 -0.042
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.961 8.000 -0.039
CH3F Methyl fluoride 2.502 2.540 -0.038
C6H5F Fluorobenzene 10.162 10.200 -0.038
CH3F Methyl fluoride 2.503 2.540 -0.037
CH3F Methyl fluoride 2.503 2.540 -0.037
C Carbon atom 1.723 1.760 -0.037
C Carbon atom 1.723 1.760 -0.037
CH3OCHO methyl formate 5.016 5.050 -0.034
N Nitrogen atom 1.069 1.100 -0.031
GeF4 Germanium tetrafluoride 4.021 4.050 -0.029
C3H7NO dimethylformamide 7.781 7.809 -0.028
C3H7NO dimethylformamide 7.781 7.809 -0.028
CHONH2 formamide 4.054 4.080 -0.026
CHONH2 formamide 4.054 4.080 -0.025
CHONH2 formamide 4.054 4.080 -0.025
H2+ Hydrogen cation 0.445 0.469 -0.024
C10H16 adamantane 15.909 15.930 -0.021
CH3CF3 Ethane, 1,1,1-trifluoro- 4.380 4.400 -0.020
CFCl3 Trichloromonofluoromethane 8.232 8.249 -0.017
C6H5CHO benzaldehyde 12.784 12.800 -0.017
CH3COCH3 Acetone 6.253 6.270 -0.016
C4H10O 2-Butanol, (.+/-.)- 8.553 8.570 -0.016
CH3COCH3 Acetone 6.255 6.270 -0.015
C5H10O 2-Pentanone 9.917 9.930 -0.013
CH2CHCHO Acrolein 6.371 6.379 -0.008
CF2Cl2 difluorodichloromethane 6.364 6.370 -0.007
CH2CHCHO Acrolein 6.374 6.379 -0.006
CF2Cl2 difluorodichloromethane 6.365 6.370 -0.005
C3H7ONO Propyl nitrite 8.498 8.500 -0.002
SO3 Sulfur trioxide 4.296 4.297 -0.001
SO3 Sulfur trioxide 4.297 4.297 -0.001
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.880 7.880 -0.000
HCOOH Formic acid 3.321 3.319 0.002
HCOOC2H5 Ethyl formate 6.882 6.880 0.002
C4H8O2 1,4-Dioxane 8.435 8.430 0.005
Si2H6 disilane 9.415 9.410 0.006
Si2H6 disilane 9.415 9.410 0.006
CH3SOCH3 Dimethyl sulfoxide 7.979 7.969 0.010
N2 Nitrogen diatomic 1.724 1.710 0.014
N2 Nitrogen diatomic 1.724 1.710 0.014
N2 Nitrogen diatomic 1.724 1.710 0.014
N2 Nitrogen diatomic 1.724 1.710 0.014
C6H12 hex-1-ene 11.664 11.650 0.014
HD Deuterium hydride 0.806 0.791 0.015
CH3COOCH3 methyl acetate 6.826 6.811 0.016
H Hydrogen atom 0.686 0.667 0.019
H Hydrogen atom 0.686 0.667 0.019
C6H14 Hexane 11.650 11.630 0.020
H2 Hydrogen diatomic 0.809 0.787 0.022
H2 Hydrogen diatomic 0.809 0.787 0.022
C2F6 hexafluoroethane 4.690 4.668 0.022
D2 Deuterium diatomic 0.806 0.783 0.023
CH2CHCH3 Propene 6.015 5.990 0.025
CHOCHCHCH3 2-Butenal 8.526 8.500 0.026
SiH4 Silane 4.804 4.777 0.027
SiH4 Silane 4.804 4.777 0.027
SiH4 Silane 4.805 4.777 0.027
CH2CHCH3 Propene 6.018 5.990 0.028
CHCl3 Chloroform 8.159 8.129 0.030
CHCl3 Chloroform 8.160 8.129 0.030
CHF2Cl difluorochloromethane 4.470 4.440 0.031
C4H10O 1-Butanol 8.602 8.570 0.033
CH3CCCH3 2-Butyne 7.519 7.480 0.039
C4H10O Ethoxy ethane 8.771 8.730 0.041
F2SO Thionyl Fluoride 3.970 3.927 0.043
C2H6 Ethane 4.270 4.226 0.044
C4H10O Ethoxy ethane 8.774 8.730 0.044
SiCl4 Silane, tetrachloro- 11.327 11.269 0.057
C2H6 Ethane 4.284 4.226 0.058
C2H6 Ethane 4.285 4.226 0.059
C2H6 Ethane 4.285 4.226 0.059
CH4 Methane 2.508 2.448 0.060
CH4 Methane 2.509 2.448 0.061
CH4 Methane 2.509 2.448 0.061
C4H5N Pyrrole 8.007 7.940 0.067
C4H5N Pyrrole 8.007 7.940 0.067
C3H7OH 1-Propanol 6.739 6.670 0.069
CH3NH2 methyl amine 3.824 3.754 0.071
CH3NH2 methyl amine 3.825 3.754 0.071
CH3NH2 methyl amine 3.825 3.754 0.071
CH2CHCH2CH3 1-Butene 7.902 7.830 0.072
SiF4 Silicon tetrafluoride 3.393 3.319 0.073
C3H4N2 1H-Imidazole 7.167 7.090 0.077
C3H4N2 1H-Imidazole 7.167 7.090 0.077
C6H5OH phenol 10.987 10.909 0.078
C4H8O2 Ethyl acetate 8.698 8.620 0.078
CH2CCl2 Ethene, 1,1-dichloro- 7.909 7.830 0.079
CH3CN Acetonitrile 4.362 4.280 0.082
SF6 Sulfur Hexafluoride 4.572 4.490 0.082
SF6 Sulfur Hexafluoride 4.572 4.490 0.082
CCl4 Carbon tetrachloride 10.085 10.002 0.083
CH3CN Acetonitrile 4.362 4.280 0.083
P Phosphorus atom 3.719 3.630 0.089
FCN Cyanogen fluoride 2.640 2.550 0.090
CCl4 Carbon tetrachloride 10.093 10.002 0.091
CH3CHCHCH3 2-Butene, (E)- 7.972 7.880 0.091
C3H8O3 1,2,3-Propanetriol 7.955 7.860 0.095
C10H22 Decane 19.208 19.100 0.109
CH2CHCH2CH3 1-Butene 7.943 7.830 0.113
CH3CHOHCH3 Isopropyl alcohol 6.790 6.670 0.120
CH3CONH2 Acetamide 5.801 5.670 0.132
C3H6O3 1,3,5-Trioxane 7.160 7.020 0.140
C3H6O3 1,3,5-Trioxane 7.160 7.020 0.140
B Boron atom 3.170 3.030 0.140
B Boron atom 3.170 3.030 0.140
C2H5F fluoroethane 4.308 4.164 0.144
C3F8 perfluoropropane 6.676 6.525 0.152
C7H16 heptane 13.523 13.371 0.153
CH3SH Methanethiol 5.361 5.186 0.174
CH3SH Methanethiol 5.361 5.186 0.174
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.176 8.000 0.175
CH3SH Methanethiol 5.362 5.186 0.176
C5H9N Propanenitrile, 2,2-dimethyl- 9.768 9.591 0.178
C3H8 Propane 6.104 5.921 0.182
C3H8 Propane 6.105 5.921 0.184
C3H8 Propane 6.105 5.921 0.184
C6H10 1-Hexyne 11.090 10.900 0.190
C6H4O2 parabenzoquinone 11.431 11.229 0.201
C6H6 Benzene 10.172 9.959 0.213
C6H6 Benzene 10.174 9.959 0.215
C4H5N (E)-2-Butenenitrile 8.415 8.201 0.215
CH3CHO Acetaldehyde 4.494 4.278 0.216
CH3CHO Acetaldehyde 4.495 4.278 0.217
CHClCCl2 Trichloroethylene 9.969 9.751 0.219
PH3 Phosphine 4.498 4.237 0.262
PH3 Phosphine 4.498 4.237 0.262
PH3 Phosphine 4.503 4.237 0.267
C8H18 Octane 15.506 15.239 0.267
PF5 Phosphorus pentafluoride 3.919 3.650 0.270
CH3NHCH3 Dimethylamine 5.718 5.447 0.271
PF5 Phosphorus pentafluoride 3.921 3.650 0.271
C10H8 naphthalene 17.739 17.400 0.339
C10H8 naphthalene 17.739 17.400 0.339
C6H5CHCH2 Styrene 14.749 14.409 0.339
CH2CCH2 allene 6.033 5.690 0.343
CH2CCH2 allene 6.036 5.690 0.346
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 18.249 17.886 0.363
C6H5NH2 aniline 11.952 11.581 0.372
C4H4S Thiophene 9.384 9.010 0.374
C6H5CH3 toluene 12.254 11.861 0.394
CO Carbon monoxide 2.380 1.953 0.427
C6H5Cl chlorobenzene 12.300 11.861 0.439
C3F6 hexafluoropropene 6.301 5.838 0.463
GeH4 Germane 5.252 4.770 0.482
GeH4 Germane 5.252 4.770 0.482
C4H2 Diacetylene 7.300 6.811 0.490
C4H2 Diacetylene 7.300 6.811 0.490
C3H2N2 Malononitrile 6.313 5.790 0.524
Be Beryllium atom 6.137 5.600 0.537
Be Beryllium atom 6.137 5.600 0.537
C6H5NO2 Nitrobenzene 12.809 12.259 0.550
N(CH3)3 Trimethylamine 7.676 7.076 0.601
C2H5SC2H5 Diethyl sulfide 11.150 10.549 0.601
C5H8 Spiropentane 8.676 8.049 0.626
C3H5Cl 1-Propene, 3-chloro- 8.034 7.400 0.633
N2 Nitrogen diatomic 2.441 1.710 0.731
C6H4Cl2 1,3-dichlorobenzene 14.523 13.729 0.794
C5H12 Butane, 2-methyl- 9.698 8.770 0.929
C6F6 hexafluorobenzene 10.521 9.580 0.940
B3N3H6 borazine 9.302 8.000 1.301
C10H8 Azulene 19.320 15.520 3.800
MgO magnesium oxide 8.177 1.750 6.427