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 PBEPBE/6-31G*

species name calculated experimental difference
C4H8O2 Butanoic acid 7.356    
NaLi lithium sodium 32.307 39.999 -7.692
NaLi lithium sodium 32.307 39.999 -7.692
C60 Buckminsterfullerene 71.670 79.000 -7.330
SiH3Cl chlorosilane 4.651 9.113 -4.462
SiH3Cl chlorosilane 4.652 9.113 -4.462
CH3CHClCH2CH3 Butane, 2-chloro- 8.078 12.499 -4.421
ClF3 Chlorine trifluoride 3.208 7.483 -4.276
ClF3 Chlorine trifluoride 3.652 7.483 -3.832
CH2ClCH2CH3 Propane, 1-chloro- 6.368 10.000 -3.631
C16H10 Pyrene 26.101 29.720 -3.619
CH2ClCH2CH3 Propane, 1-chloro- 6.440 10.000 -3.560
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.122 11.301 -3.178
TiCl4 Titanium tetrachloride 11.899 15.001 -3.101
C14H10 Anthracene 23.691 26.700 -3.009
CSe2 Carbon diselenide 8.350 11.269 -2.919
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.977 17.886 -2.909
PBr3 Phosphorus tribromide 11.472 14.380 -2.908
(CH3)3CC(CH3)3 tetramethylbutane 12.883 15.610 -2.727
PCl3 Phosphorus trichloride 7.985 10.634 -2.648
CHBr3 bromoform 9.197 11.840 -2.643
C5H12O 1-Pentanol 8.940 11.581 -2.640
CH2CHCHCH2 1,3-Butadiene 6.257 8.881 -2.623
CH2ClCHCl2 1,1,2-trichloroethane 7.742 10.260 -2.519
BCl3 Borane, trichloro- 6.182 8.700 -2.518
BCl3 Borane, trichloro- 6.184 8.700 -2.516
AsCl3 Arsenous trichloride 8.870 11.370 -2.501
CS2 Carbon disulfide 6.259 8.749 -2.489
CS2 Carbon disulfide 6.260 8.749 -2.489
SiCl4 Silane, tetrachloro- 8.789 11.269 -2.480
GeCl4 Germanium Tetrachloride 10.051 12.490 -2.440
Cl2CS Thiophosgene 7.232 9.573 -2.341
C10H8 naphthalene 15.071 17.400 -2.329
C10H8 naphthalene 15.071 17.400 -2.329
As4 Arsenic tetramer 14.980 17.293 -2.313
CCl4 Carbon tetrachloride 7.706 10.002 -2.297
CCl4 Carbon tetrachloride 7.706 10.002 -2.297
CH3CCl3 Ethane, 1,1,1-trichloro- 7.831 10.120 -2.288
C10H22 Decane 16.828 19.100 -2.272
HCCCl Chloroacetylene 3.801 6.070 -2.269
C9H20 Nonane 15.120 17.370 -2.250
CCl3CHO trichloroacetaldehyde 8.270 10.500 -2.231
CH2Cl2 Methylene chloride 4.468 6.659 -2.192
CH2Cl2 Methylene chloride 4.468 6.659 -2.192
CH2CHCHCH2 1,3-Butadiene 6.696 8.881 -2.185
C5H11Cl Pentane, 1-chloro- 9.830 12.000 -2.170
CH2Br2 dibromomethane 6.510 8.680 -2.170
CH2Br2 dibromomethane 6.510 8.680 -2.170
C6H15N triethylamine 11.241 13.380 -2.139
CH3CHBrCH3 i-propyl bromide 7.469 9.600 -2.131
C2H3Br vinyl bromide 5.464 7.590 -2.126
C6H5OCH3 Anisole 10.978 13.100 -2.122
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.959 8.030 -2.071
CHCl3 Chloroform 6.068 8.129 -2.061
CHCl3 Chloroform 6.068 8.129 -2.061
BBr3 Boron tribromide 9.308 11.351 -2.043
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.364 8.401 -2.036
CHClCCl2 Trichloroethylene 7.732 9.751 -2.019
C6H5CHO benzaldehyde 10.790 12.800 -2.011
C6H5CHO benzaldehyde 10.791 12.800 -2.010
C6H5CHCH2 Styrene 12.413 14.409 -1.997
CFCl3 Trichloromonofluoromethane 6.262 8.249 -1.987
C5H12 Propane, 2,2-dimethyl- 8.257 10.240 -1.982
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.181 8.150 -1.969
C2H3Cl Ethene, chloro- 4.461 6.410 -1.950
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.053 8.000 -1.947
CH3CHCl2 Ethane, 1,1-dichloro- 6.239 8.161 -1.921
BeH2 beryllium dihydride 2.422 4.340 -1.919
BeH2 beryllium dihydride 2.422 4.340 -1.919
Cl2 Chlorine diatomic 2.701 4.610 -1.909
Cl2 Chlorine diatomic 2.701 4.610 -1.909
CHFCl2 fluorodichloromethane 4.702 6.611 -1.909
C6H5OH phenol 9.056 10.909 -1.854
CH3CH2Cl Ethyl chloride 4.756 6.590 -1.834
C6H5Cl chlorobenzene 10.033 11.861 -1.828
C5H5N Pyridine 7.666 9.493 -1.827
C8H18 Octane 13.417 15.239 -1.822
CH2CCl2 Ethene, 1,1-dichloro- 6.014 7.830 -1.816
C6H4Cl2 1,3-dichlorobenzene 11.917 13.729 -1.812
P Phosphorus atom 1.822 3.630 -1.808
CH3SCH3 Dimethyl sulfide 5.742 7.550 -1.808
CH3SCH3 Dimethyl sulfide 5.743 7.550 -1.808
C6H12 hex-1-ene 9.851 11.650 -1.800
C6H12 Cyclohexane 9.200 11.000 -1.799
CCl2O Phosgene 4.998 6.790 -1.792
C6H5NH2 aniline 9.795 11.581 -1.785
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.099 9.879 -1.781
Si2H6 disilane 7.640 9.410 -1.769
Si2H6 disilane 7.640 9.410 -1.769
C2H4S Thiirane 5.144 6.910 -1.766
C2H4S Thiirane 5.144 6.910 -1.766
C4H5N Pyrrole 6.186 7.940 -1.754
C4H5N Pyrrole 6.186 7.940 -1.754
CH3CH2SH ethanethiol 5.655 7.380 -1.724
CH3CH2SH ethanethiol 5.655 7.380 -1.724
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.280 8.000 -1.720
Br2 Bromine diatomic 4.728 6.431 -1.703
Br2 Bromine diatomic 4.728 6.431 -1.703
C6H10 1-Hexyne 9.198 10.900 -1.702
C6H6 Benzene 8.258 9.959 -1.701
C6H6 Benzene 8.259 9.959 -1.701
C6H5CH3 toluene 10.174 11.861 -1.687
CH3CH2SH ethanethiol 5.708 7.380 -1.672
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.828 6.499 -1.671
C6H12 Cyclohexane 9.342 11.000 -1.658
C2H6O2S Dimethyl sulfone 6.748 8.401 -1.653
C2H6O2S Dimethyl sulfone 6.748 8.401 -1.653
C7H16 heptane 11.723 13.371 -1.648
H2Se Hydrogen selenide 3.124 4.770 -1.646
H2Se Hydrogen selenide 3.124 4.770 -1.646
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.859 6.499 -1.640
CH3Br methyl bromide 3.984 5.610 -1.626
CH3Br methyl bromide 3.984 5.610 -1.626
CHCCH2CH3 1-Butyne 5.794 7.410 -1.616
C5H10 2-Pentene, (E)- 8.227 9.839 -1.612
CH2CHCH2CH2CH3 1-pentene 8.040 9.650 -1.610
C6H4O2 parabenzoquinone 9.627 11.229 -1.602
C4H4O Furan 5.628 7.230 -1.602
C3H4N2 1H-Pyrazole 5.628 7.230 -1.602
C4H4O Furan 5.628 7.230 -1.602
CH3CH2CH2Br n-propyl bromide 7.473 9.070 -1.597
CH2ClCH2OH 2-Chloroethanol 5.291 6.880 -1.589
C6H14 Hexane 10.040 11.630 -1.589
CH3CH(NH2)CH3 2-Propanamine 6.183 7.769 -1.587
C6H10O cyclohexanone 9.474 11.061 -1.586
BrCN Cyanogen bromide 4.238 5.824 -1.586
BrCN Cyanogen bromide 4.238 5.824 -1.586
C5H12O Propane, 1-ethoxy- 9.102 10.680 -1.577
C2H8N2 Ethylenediamine 5.625 7.200 -1.576
CH3CH2CH2CN Butanenitrile 6.828 8.400 -1.572
C3H7OC3H7 di-n-propyl ether 10.648 12.219 -1.571
CF2Cl2 difluorodichloromethane 4.803 6.370 -1.568
CF2Cl2 difluorodichloromethane 4.803 6.370 -1.567
P4 Phosphorus tetramer 12.040 13.589 -1.549
C5H10O 3-Pentanone 8.391 9.930 -1.539
C5H10O 3-Pentanone 8.391 9.930 -1.539
C2H5Br Ethyl bromide 5.751 7.280 -1.529
C2H5Br Ethyl bromide 5.751 7.280 -1.529
C10H16 adamantane 14.402 15.930 -1.528
NH2CH2CH2CH3 1-Propanamine 6.176 7.700 -1.523
C24H12 Coronene 40.985 42.499 -1.514
C3H8O2 Methane, dimethoxy- 6.188 7.700 -1.511
C5H12 Pentane 8.369 9.879 -1.510
C5H10 Cyclopentane 7.660 9.170 -1.509
C5H10 Cyclopentane 7.660 9.170 -1.509
CH2CHCH2CH2CH3 1-pentene 8.149 9.650 -1.500
N2O4 Dinitrogen tetroxide 5.016 6.495 -1.479
N2O4 Dinitrogen tetroxide 5.019 6.495 -1.476
C5H11N Piperidine 8.846 10.320 -1.473
C4H10O Methyl propyl ether 7.387 8.860 -1.473
CH3SOCH3 Dimethyl sulfoxide 6.510 7.969 -1.459
C3H7OC3H7 di-n-propyl ether 10.761 12.219 -1.458
C5H8O Cyclopentanone 7.793 9.250 -1.457
CH3CCH propyne 4.096 5.550 -1.454
CH3CCH propyne 4.096 5.550 -1.454
C4H4S Thiophene 7.564 9.010 -1.446
C3H4N2 1H-Imidazole 5.652 7.090 -1.438
C3H4N2 1H-Imidazole 5.652 7.090 -1.438
H2S Hydrogen sulfide 2.194 3.631 -1.437
H2S Hydrogen sulfide 2.194 3.631 -1.437
H2S Hydrogen sulfide 2.194 3.631 -1.436
H2S Hydrogen sulfide 2.194 3.631 -1.436
AsH3 Arsine 4.041 5.468 -1.427
AsH3 Arsine 4.042 5.468 -1.426
C5H11N Piperidine 8.899 10.320 -1.421
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.467 7.880 -1.413
CH3Cl Methyl chloride 3.019 4.416 -1.396
CH3Cl Methyl chloride 3.019 4.416 -1.396
CH3Cl Methyl chloride 3.020 4.416 -1.396
CH2CHCHO Acrolein 4.984 6.379 -1.396
CH2CHCH2CH3 1-Butene 6.456 7.830 -1.374
CH2CHCH2CH3 1-Butene 6.456 7.830 -1.374
HBr hydrogen bromide 2.244 3.616 -1.372
HBr hydrogen bromide 2.244 3.616 -1.372
OCS Carbonyl sulfide 3.725 5.090 -1.365
OCS Carbonyl sulfide 3.725 5.090 -1.365
C6H5NO2 Nitrobenzene 10.897 12.259 -1.363
CH3CH2CH2CH3 Butane 6.665 8.020 -1.355
C4H2 Diacetylene 5.466 6.811 -1.344
C4H2 Diacetylene 5.466 6.811 -1.344
CHOCH2CH2CH3 Butanal 6.850 8.180 -1.329
C4H10O 2-Butanol, (.+/-.)- 7.243 8.570 -1.326
CH3CH(CH3)CH3 Isobutane 6.687 8.009 -1.322
CH3CH(CH3)CH3 Isobutane 6.687 8.009 -1.322
C3H8O2 Methane, dimethoxy- 6.380 7.700 -1.319
C4H6O2 2,3-Butanedione 6.890 8.201 -1.310
CHOCHCHCH3 2-Butenal 7.194 8.500 -1.306
SiH4 Silane 3.472 4.777 -1.306
SiH4 Silane 3.473 4.777 -1.305
SiH4 Silane 3.473 4.777 -1.305
CH3CCCH3 2-Butyne 6.178 7.480 -1.303
CH3CH2CH2CH3 Butane 6.720 8.020 -1.300
CH3CH2CH2CH3 Butane 6.720 8.020 -1.300
CH2CO Ketene 3.100 4.400 -1.299
CH2CO Ketene 3.101 4.400 -1.299
C2H2 Acetylene 2.189 3.487 -1.298
C2H2 Acetylene 2.189 3.487 -1.298
CH3CH2COOH Propanoic Acid 5.662 6.960 -1.298
C2H5SC2H5 Diethyl sulfide 9.253 10.549 -1.297
CH3CH2NH2 Ethylamine 4.577 5.870 -1.293
C4H10O 1-Butanol 7.281 8.570 -1.289
CF3Br Bromotrifluoromethane 4.368 5.650 -1.282
CF3Br Bromotrifluoromethane 4.368 5.650 -1.282
CH2FCl fluorochloromethane 3.227 4.509 -1.282
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.767 8.049 -1.282
PF3 Phosphorus trifluoride 3.132 4.414 -1.282
C3H7NO dimethylformamide 6.530 7.809 -1.280
C3H7NO dimethylformamide 6.530 7.809 -1.280
C4H10O Ethoxy ethane 7.453 8.730 -1.277
C4H10O Ethoxy ethane 7.453 8.730 -1.276
C4H4O2 2-Oxetanone, 4-methylene- 6.734 8.000 -1.267
CH2CHCHO Acrolein 5.119 6.379 -1.260
CH2CHCHO Acrolein 5.121 6.379 -1.259
CF3Cl Methane, chlorotrifluoro- 3.398 4.650 -1.252
CF3Cl Methane, chlorotrifluoro- 3.398 4.650 -1.252
HCl Hydrogen chloride 1.271 2.515 -1.243
HCl Hydrogen chloride 1.271 2.515 -1.243
HCl Hydrogen chloride 1.272 2.515 -1.243
CH3CHCHCH3 2-Butene, (E)- 6.647 7.880 -1.234
CH3SH Methanethiol 3.960 5.186 -1.227
CH3SH Methanethiol 3.960 5.186 -1.227
CH3SH Methanethiol 3.960 5.186 -1.227
C5H9N Propanenitrile, 2,2-dimethyl- 8.364 9.591 -1.226
C3H8O3 1,2,3-Propanetriol 6.634 7.860 -1.226
CH2CHCH3 Propene 4.767 5.990 -1.223
CH2CHCH3 Propene 4.768 5.990 -1.222
C2H4 Ethylene 2.993 4.188 -1.195
C2H4 Ethylene 2.993 4.188 -1.194
C2H4 Ethylene 2.993 4.188 -1.194
C4H8O2 Ethyl acetate 7.442 8.620 -1.178
C2H6O2 1,2-Ethanediol 4.535 5.710 -1.175
C3H6 Cyclopropane 4.475 5.640 -1.165
C3H6 Cyclopropane 4.476 5.640 -1.164
C12H10 biphenyl 18.493 19.640 -1.147
CH3CH2CHO Propanal 5.207 6.350 -1.143
CH3CH2CHO Propanal 5.208 6.350 -1.142
C3H5Cl 1-Propene, 3-chloro- 6.267 7.400 -1.134
PH3 Phosphine 3.107 4.237 -1.130
PH3 Phosphine 3.107 4.237 -1.130
N2H4 Hydrazine 2.331 3.460 -1.129
N2H4 Hydrazine 2.331 3.460 -1.129
PH3 Phosphine 3.108 4.237 -1.129
O3 Ozone 1.956 3.079 -1.124
O3 Ozone 1.956 3.079 -1.124
C3F8 perfluoropropane 5.407 6.525 -1.117
C2H5CN ethyl cyanide 5.144 6.240 -1.096
C4H8O2 1,4-Dioxane 7.340 8.430 -1.090
CH2CCH2 allene 4.602 5.690 -1.088
CH2CCH2 allene 4.602 5.690 -1.088
CHF2Cl difluorochloromethane 3.357 4.440 -1.083
CH3OCH3 Dimethyl ether 4.080 5.160 -1.080
CH3OCH3 Dimethyl ether 4.081 5.160 -1.079
CH3COOCH3 methyl acetate 5.735 6.811 -1.076
HCOOC2H5 Ethyl formate 5.809 6.880 -1.072
CH3CH2OH Ethanol 4.043 5.112 -1.069
CH3CH2OH Ethanol 4.045 5.112 -1.068
CH3COCH3 Acetone 5.203 6.270 -1.067
CH3COCH3 Acetone 5.203 6.270 -1.066
CH3COOH Acetic acid 4.085 5.149 -1.065
C4H5N (E)-2-Butenenitrile 7.136 8.201 -1.065
C3H7ONO Propyl nitrite 7.437 8.500 -1.063
CH3CONH2 Acetamide 4.613 5.670 -1.057
C3H7OH 1-Propanol 5.628 6.670 -1.042
C3H7OH 1-Propanol 5.639 6.670 -1.031
C2N2 Cyanogen 3.996 5.015 -1.018
C2N2 Cyanogen 3.996 5.015 -1.018
CH3CHOHCH3 Isopropyl alcohol 5.652 6.670 -1.018
CH3NO2 Methane, nitro- 3.805 4.800 -0.995
CH3NO2 Methane, nitro- 3.806 4.800 -0.994
CHONH2 formamide 3.088 4.080 -0.992
CHONH2 formamide 3.088 4.080 -0.992
CHONH2 formamide 3.088 4.080 -0.991
CHONH2 formamide 3.088 4.080 -0.991
C3H7ONO Propyl nitrite 7.518 8.500 -0.982
C3H6O3 1,3,5-Trioxane 6.063 7.020 -0.956
C3H6O3 1,3,5-Trioxane 6.063 7.020 -0.956
C2H4O Ethylene oxide 3.478 4.431 -0.952
C2H4O Ethylene oxide 3.480 4.431 -0.950
CH3OCHO methyl formate 4.109 5.050 -0.941
SO2 Sulfur dioxide 2.962 3.882 -0.921
SO2 Sulfur dioxide 2.962 3.882 -0.920
CF3CHF2 pentafluoroethane 3.711 4.623 -0.912
C2F6 hexafluoroethane 3.755 4.668 -0.912
NO2 Nitrogen dioxide 2.004 2.910 -0.906
NO2 Nitrogen dioxide 2.004 2.910 -0.906
NO2 Nitrogen dioxide 2.004 2.910 -0.906
NO2 Nitrogen dioxide 2.004 2.910 -0.906
SeF6 Selenium hexafluoride 4.418 5.320 -0.901
CF3CH2F 1,1,1,2-tetrafluoroethane 3.657 4.549 -0.893
B2H6 Diborane 4.260 5.115 -0.855
B2H6 Diborane 4.260 5.115 -0.855
B2H6 Diborane 4.260 5.115 -0.855
CH3NHCH3 Dimethylamine 4.605 5.447 -0.842
CH3NH2 methyl amine 2.912 3.754 -0.841
CH3NH2 methyl amine 2.913 3.754 -0.840
CH3NH2 methyl amine 2.913 3.754 -0.840
C3H8 Propane 5.088 5.921 -0.833
C3H8 Propane 5.088 5.921 -0.833
NH3 Ammonia 1.270 2.103 -0.833
C3H8 Propane 5.089 5.921 -0.833
NH3 Ammonia 1.271 2.103 -0.832
NH3 Ammonia 1.271 2.103 -0.832
C2H6 Ethane 3.399 4.226 -0.828
N2O Nitrous oxide 2.171 2.998 -0.827
N2O Nitrous oxide 2.171 2.998 -0.827
N2O Nitrous oxide 2.171 2.998 -0.827
CH3CF3 Ethane, 1,1,1-trifluoro- 3.576 4.400 -0.823
HCN Hydrogen cyanide 1.784 2.593 -0.809
HCN Hydrogen cyanide 1.784 2.593 -0.809
HCN Hydrogen cyanide 1.784 2.593 -0.809
CH3OH Methyl alcohol 2.406 3.210 -0.804
CH3OH Methyl alcohol 2.407 3.210 -0.803
CH3OH Methyl alcohol 2.407 3.210 -0.802
N(CH3)3 Trimethylamine 6.277 7.076 -0.799
HCOOH Formic acid 2.529 3.319 -0.790
HCOOH Formic acid 2.529 3.319 -0.790
HCOOH Formic acid 2.530 3.319 -0.790
SO3 Sulfur trioxide 3.522 4.297 -0.776
SO3 Sulfur trioxide 3.522 4.297 -0.775
CH3CN Acetonitrile 3.511 4.280 -0.768
CH3CN Acetonitrile 3.511 4.280 -0.768
H2CO Formaldehyde 2.008 2.770 -0.762
H2CO Formaldehyde 2.008 2.770 -0.761
H2CO Formaldehyde 2.008 2.770 -0.761
C2H6 Ethane 3.474 4.226 -0.752
C2H6 Ethane 3.474 4.226 -0.752
C2H6 Ethane 3.474 4.226 -0.752
F2SO Thionyl Fluoride 3.182 3.927 -0.744
HCOOH Formic acid 2.590 3.319 -0.730
CH2F2 Methane, difluoro- 2.033 2.761 -0.728
CH2F2 Methane, difluoro- 2.033 2.761 -0.727
CHF3 Methane, trifluoro- 2.084 2.801 -0.717
CHF3 Methane, trifluoro- 2.084 2.801 -0.717
NF3 Nitrogen trifluoride 2.094 2.810 -0.715
NF3 Nitrogen trifluoride 2.095 2.810 -0.714
CF4 Carbon tetrafluoride 2.116 2.824 -0.709
SF6 Sulfur Hexafluoride 3.784 4.490 -0.706
SF6 Sulfur Hexafluoride 3.784 4.490 -0.706
H2O Water 0.796 1.501 -0.705
H2O Water 0.796 1.501 -0.705
BF3 Borane, trifluoro- 1.795 2.420 -0.625
CH3CHO Acetaldehyde 3.654 4.278 -0.624
CH3CHO Acetaldehyde 3.655 4.278 -0.623
C5H8 Spiropentane 7.437 8.049 -0.613
C2H5F fluoroethane 3.562 4.164 -0.602
SiF4 Silicon tetrafluoride 2.720 3.319 -0.599
CO2 Carbon dioxide 1.908 2.507 -0.599
CO2 Carbon dioxide 1.908 2.507 -0.599
CO2 Carbon dioxide 1.908 2.507 -0.599
C3F6 hexafluoropropene 5.247 5.838 -0.591
CH4 Methane 1.866 2.448 -0.582
CH4 Methane 1.866 2.448 -0.582
CH4 Methane 1.866 2.448 -0.582
CH3F Methyl fluoride 1.962 2.540 -0.578
CH3F Methyl fluoride 1.962 2.540 -0.578
CH3F Methyl fluoride 1.962 2.540 -0.578
GeF4 Germanium tetrafluoride 3.479 4.050 -0.571
GeF4 Germanium tetrafluoride 3.482 4.050 -0.568
C3H2N2 Malononitrile 5.224 5.790 -0.566
NO Nitric oxide 1.142 1.698 -0.556
NO Nitric oxide 1.142 1.698 -0.556
NO Nitric oxide 1.142 1.698 -0.556
O2 Oxygen diatomic 1.034 1.562 -0.528
O2 Oxygen diatomic 1.034 1.562 -0.528
O2 Oxygen diatomic 1.034 1.562 -0.528
FCN Cyanogen fluoride 2.030 2.550 -0.520
FCN Cyanogen fluoride 2.030 2.550 -0.520
CO Carbon monoxide 1.442 1.953 -0.511
CO Carbon monoxide 1.442 1.953 -0.511
C5H12 Butane, 2-methyl- 8.287 8.770 -0.483
PF5 Phosphorus pentafluoride 3.190 3.650 -0.460
PF5 Phosphorus pentafluoride 3.190 3.650 -0.459
GeH4 Germane 4.313 4.770 -0.457
GeH4 Germane 4.316 4.770 -0.454
N2 Nitrogen diatomic 1.287 1.710 -0.423
N2 Nitrogen diatomic 1.287 1.710 -0.423
N2 Nitrogen diatomic 1.287 1.710 -0.423
N2 Nitrogen diatomic 1.287 1.710 -0.423
F2 Fluorine diatomic 0.778 1.160 -0.382
F2 Fluorine diatomic 0.778 1.160 -0.382
HF Hydrogen fluoride 0.434 0.800 -0.367
HF Hydrogen fluoride 0.434 0.800 -0.367
C6F6 hexafluorobenzene 9.259 9.580 -0.321
CO Carbon monoxide 1.647 1.953 -0.306
B3N3H6 borazine 7.833 8.000 -0.168
N2 Nitrogen diatomic 1.733 1.710 0.023
C10H8 Azulene 16.379 15.520 0.859
MgO magnesium oxide 6.957 1.750 5.207
CaO Calcium monoxide 11.730 2.841 8.889
CaO Calcium monoxide 11.730 2.841 8.889