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 7.253    
C60 Buckminsterfullerene 70.626 79.000 -8.374
NaLi lithium sodium 32.088 39.999 -7.911
NaLi lithium sodium 32.088 39.999 -7.911
CH3CHClCH2CH3 Butane, 2-chloro- 7.933 12.499 -4.566
CHBr3 bromoform 7.331 11.840 -4.509
C6H5Br bromobenzene 10.231 14.700 -4.469
SiH3Cl chlorosilane 4.696 9.113 -4.418
SiH3Cl chlorosilane 4.698 9.113 -4.416
C16H10 Pyrene 25.669 29.720 -4.051
CSe2 Carbon diselenide 7.269 11.269 -4.001
BBr3 Boron tribromide 7.536 11.351 -3.815
CH2ClCH2CH3 Propane, 1-chloro- 6.211 10.000 -3.789
ClF3 Chlorine trifluoride 3.744 7.483 -3.739
ClF3 Chlorine trifluoride 3.745 7.483 -3.738
CH2ClCH2CH3 Propane, 1-chloro- 6.298 10.000 -3.702
PBr3 Phosphorus tribromide 10.771 14.380 -3.609
CH2Br2 dibromomethane 5.093 8.680 -3.587
CH2Br2 dibromomethane 5.093 8.680 -3.587
TiCl4 Titanium tetrachloride 11.504 15.001 -3.497
C14H10 Anthracene 23.244 26.700 -3.456
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.973 11.301 -3.327
Br2 Bromine diatomic 3.248 6.431 -3.183
Br2 Bromine diatomic 3.248 6.431 -3.183
C2H3Br vinyl bromide 4.659 7.590 -2.931
BCl3 Borane, trichloro- 5.827 8.700 -2.873
BCl3 Borane, trichloro- 5.828 8.700 -2.872
(CH3)3CC(CH3)3 tetramethylbutane 12.750 15.610 -2.860
CH3CHBrCH3 i-propyl bromide 6.771 9.600 -2.829
C5H12O 1-Pentanol 8.826 11.581 -2.755
CH2CHCHCH2 1,3-Butadiene 6.133 8.881 -2.747
CH2ClCHCl2 1,1,2-trichloroethane 7.536 10.260 -2.724
CS2 Carbon disulfide 6.033 8.749 -2.715
CS2 Carbon disulfide 6.034 8.749 -2.715
C10H8 naphthalene 14.773 17.400 -2.627
C10H8 naphthalene 14.776 17.400 -2.624
GeCl4 Germanium Tetrachloride 9.876 12.490 -2.615
HCCCl Chloroacetylene 3.488 6.070 -2.581
Cl2CS Thiophosgene 7.035 9.573 -2.538
C10H22 Decane 16.581 19.100 -2.519
C9H20 Nonane 14.902 17.370 -2.468
CCl4 Carbon tetrachloride 7.540 10.002 -2.462
CCl4 Carbon tetrachloride 7.541 10.002 -2.461
CH3CCl3 Ethane, 1,1,1-trichloro- 7.661 10.120 -2.459
CHClCCl2 Trichloroethylene 7.297 9.751 -2.454
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.580 8.030 -2.450
CH3Br methyl bromide 3.178 5.610 -2.432
CH3Br methyl bromide 3.178 5.610 -2.432
AsCl3 Arsenous trichloride 8.948 11.370 -2.423
CH2Cl2 Methylene chloride 4.237 6.659 -2.422
CH2Cl2 Methylene chloride 4.239 6.659 -2.420
HBr hydrogen bromide 1.232 3.616 -2.384
HBr hydrogen bromide 1.232 3.616 -2.384
CCl3CHO trichloroacetaldehyde 8.146 10.500 -2.355
BrCN Cyanogen bromide 3.472 5.824 -2.352
BrCN Cyanogen bromide 3.472 5.824 -2.352
CH3CH2CH2Br n-propyl bromide 6.730 9.070 -2.340
H2Se Hydrogen selenide 2.440 4.770 -2.330
H2Se Hydrogen selenide 2.440 4.770 -2.330
C5H11Cl Pentane, 1-chloro- 9.672 12.000 -2.328
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.074 8.401 -2.327
CH2CHCHCH2 1,3-Butadiene 6.573 8.881 -2.308
C6H5OCH3 Anisole 10.796 13.100 -2.303
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.849 8.150 -2.301
CHCl3 Chloroform 5.848 8.129 -2.282
CHCl3 Chloroform 5.848 8.129 -2.281
C2H5Br Ethyl bromide 5.008 7.280 -2.273
C2H5Br Ethyl bromide 5.008 7.280 -2.273
C6H4Cl2 1,3-dichlorobenzene 11.470 13.729 -2.259
C6H5CHCH2 Styrene 12.156 14.409 -2.254
CFCl3 Trichloromonofluoromethane 6.039 8.249 -2.210
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.790 8.000 -2.210
C6H15N triethylamine 11.173 13.380 -2.207
C6H5CHO benzaldehyde 10.611 12.800 -2.189
C6H5CHO benzaldehyde 10.611 12.800 -2.189
C24H12 Coronene 40.330 42.499 -2.169
C6H12 hex-1-ene 9.484 11.650 -2.167
C2H3Cl Ethene, chloro- 4.244 6.410 -2.166
C6H5Cl chlorobenzene 9.710 11.861 -2.150
CHFCl2 fluorodichloromethane 4.461 6.611 -2.149
CF3Br Bromotrifluoromethane 3.525 5.650 -2.126
CF3Br Bromotrifluoromethane 3.525 5.650 -2.126
CH2CCl2 Ethene, 1,1-dichloro- 5.717 7.830 -2.113
Cl2 Chlorine diatomic 2.499 4.610 -2.111
Cl2 Chlorine diatomic 2.499 4.610 -2.111
CH3CHCl2 Ethane, 1,1-dichloro- 6.058 8.161 -2.102
C5H12 Propane, 2,2-dimethyl- 8.173 10.240 -2.066
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.825 17.886 -2.061
C6H5OH phenol 8.858 10.909 -2.051
C6H5NH2 aniline 9.531 11.581 -2.050
C8H18 Octane 13.231 15.239 -2.009
C5H5N Pyridine 7.514 9.493 -1.979
CH3CH2Cl Ethyl chloride 4.612 6.590 -1.978
PCl3 Phosphorus trichloride 8.657 10.634 -1.977
BeH2 beryllium dihydride 2.378 4.340 -1.962
BeH2 beryllium dihydride 2.378 4.340 -1.962
C6H12 hex-1-ene 9.699 11.650 -1.951
CCl2O Phosgene 4.841 6.790 -1.949
C4H5N Pyrrole 6.016 7.940 -1.924
C4H5N Pyrrole 6.016 7.940 -1.923
P Phosphorus atom 1.725 3.630 -1.905
C6H5CH3 toluene 9.962 11.861 -1.899
C6H12 Cyclohexane 9.107 11.000 -1.893
C6H10 1-Hexyne 9.012 10.900 -1.888
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.993 9.879 -1.887
C6H6 Benzene 8.076 9.959 -1.884
C6H6 Benzene 8.076 9.959 -1.883
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.630 6.499 -1.869
SiCl4 Silane, tetrachloro- 9.403 11.269 -1.866
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.637 6.499 -1.862
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.146 8.000 -1.855
CH3SCH3 Dimethyl sulfide 5.697 7.550 -1.853
CH3SCH3 Dimethyl sulfide 5.697 7.550 -1.853
CF2Cl2 difluorodichloromethane 4.543 6.370 -1.827
CF2Cl2 difluorodichloromethane 4.544 6.370 -1.826
C2H4S Thiirane 5.101 6.910 -1.808
C2H4S Thiirane 5.103 6.910 -1.807
C7H16 heptane 11.564 13.371 -1.806
C2H8N2 Ethylenediamine 5.409 7.200 -1.791
AsH3 Arsine 3.707 5.468 -1.761
CH2ClCH2OH 2-Chloroethanol 5.119 6.880 -1.761
AsH3 Arsine 3.708 5.468 -1.760
CHCCH2CH3 1-Butyne 5.651 7.410 -1.759
CH3CH2SH ethanethiol 5.625 7.380 -1.754
CH3CH2SH ethanethiol 5.626 7.380 -1.754
C4H4O Furan 5.485 7.230 -1.745
C5H10 2-Pentene, (E)- 8.095 9.839 -1.745
C4H4O Furan 5.486 7.230 -1.744
C6H12 Cyclohexane 9.264 11.000 -1.735
C3H4N2 1H-Pyrazole 5.495 7.230 -1.735
CH2CHCH2CH2CH3 1-pentene 7.923 9.650 -1.727
C6H14 Hexane 9.910 11.630 -1.719
CH3CH2SH ethanethiol 5.662 7.380 -1.718
C6H4O2 parabenzoquinone 9.538 11.229 -1.692
CH3CH(NH2)CH3 2-Propanamine 6.081 7.769 -1.688
C6H10O cyclohexanone 9.379 11.061 -1.682
C5H10O 3-Pentanone 8.250 9.930 -1.680
C5H10O 3-Pentanone 8.252 9.930 -1.678
CH3CH2CH2CN Butanenitrile 6.723 8.400 -1.677
Si2H6 disilane 7.748 9.410 -1.662
Si2H6 disilane 7.748 9.410 -1.662
NH2CH2CH2CH3 1-Propanamine 6.041 7.700 -1.658
C3H7OC3H7 di-n-propyl ether 10.573 12.219 -1.646
C5H12O Propane, 1-ethoxy- 9.046 10.680 -1.634
CH2CHCH2CH2CH3 1-pentene 8.025 9.650 -1.625
C5H10O 2-Pentanone 8.306 9.930 -1.624
C10H16 adamantane 14.312 15.930 -1.618
C5H12 Pentane 8.265 9.879 -1.615
C5H10 Cyclopentane 7.578 9.170 -1.592
CH3CCH propyne 3.966 5.550 -1.584
CH3CCH propyne 3.966 5.550 -1.584
C4H4S Thiophene 7.429 9.010 -1.580
CH3Cl Methyl chloride 2.842 4.416 -1.574
CH3Cl Methyl chloride 2.842 4.416 -1.574
CH3Cl Methyl chloride 2.843 4.416 -1.573
C5H8O Cyclopentanone 7.688 9.250 -1.561
C3H4N2 1H-Imidazole 5.532 7.090 -1.558
C3H4N2 1H-Imidazole 5.532 7.090 -1.558
C4H2 Diacetylene 5.259 6.811 -1.552
C4H2 Diacetylene 5.259 6.811 -1.552
C5H11N Piperidine 8.781 10.320 -1.539
C12H10 biphenyl 18.107 19.640 -1.533
C4H10O Methyl propyl ether 7.334 8.860 -1.526
C3H7OC3H7 di-n-propyl ether 10.694 12.219 -1.525
CF3Cl Methane, chlorotrifluoro- 3.131 4.650 -1.519
CF3Cl Methane, chlorotrifluoro- 3.132 4.650 -1.518
H2S Hydrogen sulfide 2.114 3.631 -1.517
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.364 7.880 -1.516
H2S Hydrogen sulfide 2.115 3.631 -1.516
H2S Hydrogen sulfide 2.115 3.631 -1.516
C3F8 perfluoropropane 5.026 6.525 -1.498
CH2CHCHO Acrolein 4.885 6.379 -1.495
OCS Carbonyl sulfide 3.597 5.090 -1.493
OCS Carbonyl sulfide 3.597 5.090 -1.493
CH2FCl fluorochloromethane 3.019 4.509 -1.490
HCl Hydrogen chloride 1.025 2.515 -1.490
HCl Hydrogen chloride 1.025 2.515 -1.490
C6H5NO2 Nitrobenzene 10.778 12.259 -1.482
CH2CHCH2CH3 1-Butene 6.352 7.830 -1.478
CH2CHCH2CH3 1-Butene 6.352 7.830 -1.478
CH3CCCH3 2-Butyne 6.003 7.480 -1.477
N2O4 Dinitrogen tetroxide 5.039 6.495 -1.455
N2O4 Dinitrogen tetroxide 5.043 6.495 -1.452
C4H6O2 2,3-Butanedione 6.749 8.201 -1.452
CHOCH2CH2CH3 Butanal 6.728 8.180 -1.451
CH3CH2CH2CH3 Butane 6.588 8.020 -1.432
C4H10O 2-Butanol, (.+/-.)- 7.139 8.570 -1.431
CH3CH2NH2 Ethylamine 4.464 5.870 -1.406
C2H2 Acetylene 2.083 3.487 -1.404
C2H2 Acetylene 2.083 3.487 -1.404
C3H7NO dimethylformamide 6.407 7.809 -1.403
C3H7NO dimethylformamide 6.407 7.809 -1.403
As4 Arsenic tetramer 15.893 17.293 -1.400
CH3CH(CH3)CH3 Isobutane 6.614 8.009 -1.395
CHOCHCHCH3 2-Butenal 7.109 8.500 -1.391
CH3CH2COOH Propanoic Acid 5.574 6.960 -1.386
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.664 8.049 -1.385
C4H10O 1-Butanol 7.187 8.570 -1.382
CH3CH2CH2CH3 Butane 6.639 8.020 -1.381
CH3CH2CH2CH3 Butane 6.639 8.020 -1.381
CH2CO Ketene 3.023 4.400 -1.377
CH2CO Ketene 3.023 4.400 -1.377
C3H8O3 1,2,3-Propanetriol 6.494 7.860 -1.366
N2H4 Hydrazine 2.103 3.460 -1.357
N2H4 Hydrazine 2.103 3.460 -1.357
CH3CHCHCH3 2-Butene, (E)- 6.531 7.880 -1.350
CH2CHCHO Acrolein 5.037 6.379 -1.342
CH2CHCHO Acrolein 5.037 6.379 -1.342
C6H5CN phenyl cyanide 10.639 11.981 -1.342
C5H9N Propanenitrile, 2,2-dimethyl- 8.251 9.591 -1.340
CHF2Cl difluorochloromethane 3.116 4.440 -1.324
C4H10O Ethoxy ethane 7.409 8.730 -1.321
C4H10O Ethoxy ethane 7.410 8.730 -1.320
C2H5SC2H5 Diethyl sulfide 9.232 10.549 -1.318
CH2CHCH3 Propene 4.680 5.990 -1.310
CH2CHCH3 Propene 4.681 5.990 -1.308
C4H4O2 2-Oxetanone, 4-methylene- 6.719 8.000 -1.281
C2H6O2 1,2-Ethanediol 4.430 5.710 -1.280
CH3SH Methanethiol 3.908 5.186 -1.278
CH3SH Methanethiol 3.909 5.186 -1.277
CH3SH Methanethiol 3.911 5.186 -1.276
C2H4 Ethylene 2.924 4.188 -1.264
C2H4 Ethylene 2.924 4.188 -1.264
SiH4 Silane 3.526 4.777 -1.252
SiH4 Silane 3.526 4.777 -1.251
SiH4 Silane 3.527 4.777 -1.250
CH3CH2CHO Propanal 5.112 6.350 -1.238
C3H6 Cyclopropane 4.404 5.640 -1.236
CH3CH2CHO Propanal 5.114 6.350 -1.236
C4H8O2 Ethyl acetate 7.384 8.620 -1.235
C3H6 Cyclopropane 4.405 5.640 -1.235
PF3 Phosphorus trifluoride 3.189 4.414 -1.225
C2F6 hexafluoroethane 3.458 4.668 -1.210
O3 Ozone 1.871 3.079 -1.208
O3 Ozone 1.872 3.079 -1.207
C3H5Cl 1-Propene, 3-chloro- 6.201 7.400 -1.200
CF3CHF2 pentafluoroethane 3.426 4.623 -1.197
CH2CCH2 allene 4.500 5.690 -1.190
CH2CCH2 allene 4.501 5.690 -1.189
C4H5N (E)-2-Butenenitrile 7.012 8.201 -1.188
C2H5CN ethyl cyanide 5.054 6.240 -1.186
CH3CONH2 Acetamide 4.486 5.670 -1.184
CF3CH2F 1,1,1,2-tetrafluoroethane 3.399 4.549 -1.150
CH3COCH3 Acetone 5.121 6.270 -1.149
CH3COCH3 Acetone 5.121 6.270 -1.148
CH3CH2OH Ethanol 3.977 5.112 -1.135
CH3COOH Acetic acid 4.014 5.149 -1.135
CH3CH2OH Ethanol 3.977 5.112 -1.135
CH3SOCH3 Dimethyl sulfoxide 6.835 7.969 -1.135
CH3SOCH3 Dimethyl sulfoxide 6.837 7.969 -1.133
CH3COOCH3 methyl acetate 5.678 6.811 -1.133
C4H8O2 1,4-Dioxane 7.300 8.430 -1.130
C3H7OH 1-Propanol 5.546 6.670 -1.124
HCOOC2H5 Ethyl formate 5.758 6.880 -1.123
CH3OCH3 Dimethyl ether 4.039 5.160 -1.121
CH3OCH3 Dimethyl ether 4.039 5.160 -1.120
C2N2 Cyanogen 3.897 5.015 -1.118
C2N2 Cyanogen 3.897 5.015 -1.118
C3H7OH 1-Propanol 5.562 6.670 -1.107
CHONH2 formamide 2.978 4.080 -1.102
CHONH2 formamide 2.978 4.080 -1.102
CHONH2 formamide 2.978 4.080 -1.102
CH3CHOHCH3 Isopropyl alcohol 5.574 6.670 -1.095
NH3 Ammonia 1.017 2.103 -1.086
NH3 Ammonia 1.017 2.103 -1.086
NH3 Ammonia 1.017 2.103 -1.086
CH3NO2 Methane, nitro- 3.719 4.800 -1.081
CH3NO2 Methane, nitro- 3.719 4.800 -1.081
PH3 Phosphine 3.169 4.237 -1.068
PH3 Phosphine 3.169 4.237 -1.068
PH3 Phosphine 3.169 4.237 -1.067
CH3CF3 Ethane, 1,1,1-trifluoro- 3.366 4.400 -1.034
C3H7ONO Propyl nitrite 7.480 8.500 -1.020
NO2 Nitrogen dioxide 1.901 2.910 -1.010
NO2 Nitrogen dioxide 1.901 2.910 -1.009
NO2 Nitrogen dioxide 1.901 2.910 -1.009
CH3OCHO methyl formate 4.056 5.050 -0.994
C3H6O3 1,3,5-Trioxane 6.029 7.020 -0.990
C3H6O3 1,3,5-Trioxane 6.029 7.020 -0.990
GeH4 Germane 3.783 4.770 -0.987
C2H4O Ethylene oxide 3.445 4.431 -0.985
C2H4O Ethylene oxide 3.446 4.431 -0.985
GeH4 Germane 3.786 4.770 -0.984
CH3NH2 methyl amine 2.787 3.754 -0.966
CH3NH2 methyl amine 2.787 3.754 -0.966
CH3NH2 methyl amine 2.788 3.754 -0.965
CF4 Carbon tetrafluoride 1.892 2.824 -0.932
GeF4 Germanium tetrafluoride 3.125 4.050 -0.925
GeF4 Germanium tetrafluoride 3.128 4.050 -0.922
CHF3 Methane, trifluoro- 1.879 2.801 -0.921
CHF3 Methane, trifluoro- 1.880 2.801 -0.921
N2O Nitrous oxide 2.095 2.998 -0.903
N2O Nitrous oxide 2.095 2.998 -0.903
N2O Nitrous oxide 2.095 2.998 -0.903
CH2F2 Methane, difluoro- 1.860 2.761 -0.900
CH2F2 Methane, difluoro- 1.862 2.761 -0.899
CH3NHCH3 Dimethylamine 4.549 5.447 -0.898
C3H8 Propane 5.027 5.921 -0.895
C3H8 Propane 5.027 5.921 -0.895
C3H8 Propane 5.027 5.921 -0.895
C3H7ONO Propyl nitrite 7.607 8.500 -0.893
C2H6 Ethane 3.339 4.226 -0.887
HCN Hydrogen cyanide 1.723 2.593 -0.870
HCN Hydrogen cyanide 1.723 2.593 -0.870
HCN Hydrogen cyanide 1.723 2.593 -0.870
CH3OH Methyl alcohol 2.341 3.210 -0.868
CH3OH Methyl alcohol 2.342 3.210 -0.868
CH3OH Methyl alcohol 2.342 3.210 -0.868
C3F6 hexafluoropropene 4.973 5.838 -0.865
B2H6 Diborane 4.250 5.115 -0.865
B2H6 Diborane 4.251 5.115 -0.864
B2H6 Diborane 4.252 5.115 -0.864
HCOOH Formic acid 2.459 3.319 -0.860
HCOOH Formic acid 2.459 3.319 -0.860
HCOOH Formic acid 2.459 3.319 -0.860
CH3CN Acetonitrile 3.434 4.280 -0.846
CH3CN Acetonitrile 3.434 4.280 -0.846
H2CO Formaldehyde 1.929 2.770 -0.841
H2CO Formaldehyde 1.930 2.770 -0.839
N(CH3)3 Trimethylamine 6.257 7.076 -0.819
C2H6 Ethane 3.425 4.226 -0.801
C2H6 Ethane 3.425 4.226 -0.801
C2H6 Ethane 3.425 4.226 -0.801
BF3 Borane, trifluoro- 1.620 2.420 -0.800
H2O Water 0.704 1.501 -0.797
H2O Water 0.704 1.501 -0.797
H2O Water 0.704 1.501 -0.797
HCOOH Formic acid 2.530 3.319 -0.790
NF3 Nitrogen trifluoride 2.040 2.810 -0.770
C2H6O2S Dimethyl sulfone 7.631 8.401 -0.769
NF3 Nitrogen trifluoride 2.040 2.810 -0.769
C2H6O2S Dimethyl sulfone 7.631 8.401 -0.769
C5H8 Spiropentane 7.323 8.049 -0.727
C2H5F fluoroethane 3.440 4.164 -0.724
SeF6 Selenium hexafluoride 4.610 5.320 -0.710
SO2 Sulfur dioxide 3.174 3.882 -0.708
SO2 Sulfur dioxide 3.175 3.882 -0.708
CH3CHO Acetaldehyde 3.581 4.278 -0.697
CH3CHO Acetaldehyde 3.581 4.278 -0.697
CH3F Methyl fluoride 1.843 2.540 -0.696
CH3F Methyl fluoride 1.843 2.540 -0.696
CH3F Methyl fluoride 1.844 2.540 -0.695
C3H2N2 Malononitrile 5.097 5.790 -0.693
CO2 Carbon dioxide 1.845 2.507 -0.663
CO2 Carbon dioxide 1.845 2.507 -0.662
NO Nitric oxide 1.054 1.698 -0.645
NO Nitric oxide 1.054 1.698 -0.645
O2 Oxygen diatomic 0.918 1.562 -0.644
O2 Oxygen diatomic 0.918 1.562 -0.644
O2 Oxygen diatomic 0.919 1.562 -0.643
C6F6 hexafluorobenzene 8.941 9.580 -0.639
CH4 Methane 1.827 2.448 -0.621
CH4 Methane 1.827 2.448 -0.621
CH4 Methane 1.827 2.448 -0.621
FCN Cyanogen fluoride 1.957 2.550 -0.593
F2 Fluorine diatomic 0.579 1.160 -0.582
F2 Fluorine diatomic 0.579 1.160 -0.582
C5H12 Butane, 2-methyl- 8.194 8.770 -0.576
CO Carbon monoxide 1.405 1.953 -0.548
CO Carbon monoxide 1.405 1.953 -0.548
SiF4 Silicon tetrafluoride 2.774 3.319 -0.545
HF Hydrogen fluoride 0.299 0.800 -0.501
HF Hydrogen fluoride 0.299 0.800 -0.501
N2 Nitrogen diatomic 1.221 1.710 -0.489
N2 Nitrogen diatomic 1.221 1.710 -0.489
N2 Nitrogen diatomic 1.221 1.710 -0.489
F2SO Thionyl Fluoride 3.511 3.927 -0.416
Ne Neon atom 0.035 0.381 -0.346
B3N3H6 borazine 7.659 8.000 -0.342
P4 Phosphorus tetramer 13.286 13.589 -0.303
CO Carbon monoxide 1.689 1.953 -0.264
PF5 Phosphorus pentafluoride 3.541 3.650 -0.108
PF5 Phosphorus pentafluoride 3.542 3.650 -0.107
SO3 Sulfur trioxide 4.272 4.297 -0.026
SO3 Sulfur trioxide 4.273 4.297 -0.025
SF6 Sulfur Hexafluoride 4.657 4.490 0.167
SF6 Sulfur Hexafluoride 4.660 4.490 0.170
C10H8 Azulene 16.145 15.520 0.625
MgO magnesium oxide 6.943 1.750 5.193
N2 Nitrogen diatomic 7.701 1.710 5.991
CaO Calcium monoxide 13.206 2.841 10.365
CaO Calcium monoxide 13.206 2.841 10.365