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 B3LYP/6-31G**

species name calculated experimental difference
C4H8O2 Butanoic acid 7.160    
C60 Buckminsterfullerene 69.469 79.000 -9.530
NaLi lithium sodium 30.862 39.999 -9.137
NaLi lithium sodium 30.862 39.999 -9.137
Li Lithium atom 19.393 24.330 -4.937
Li Lithium atom 19.393 24.330 -4.937
SiH3Cl chlorosilane 4.507 9.113 -4.606
SiH3Cl chlorosilane 4.507 9.113 -4.606
CH3CHClCH2CH3 Butane, 2-chloro- 7.957 12.499 -4.543
ClF3 Chlorine trifluoride 3.073 7.483 -4.410
C16H10 Pyrene 25.405 29.720 -4.315
ClF3 Chlorine trifluoride 3.585 7.483 -3.898
C6H5Br bromobenzene 10.899 14.700 -3.800
CH2ClCH2CH3 Propane, 1-chloro- 6.293 10.000 -3.707
C14H10 Anthracene 23.022 26.700 -3.678
CH2ClCH2CH3 Propane, 1-chloro- 6.364 10.000 -3.636
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.316 17.886 -3.570
TiCl4 Titanium tetrachloride 11.554 15.001 -3.447
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.005 11.301 -3.296
PBr3 Phosphorus tribromide 11.211 14.380 -3.169
CSe2 Carbon diselenide 8.292 11.269 -2.977
(CH3)3CC(CH3)3 tetramethylbutane 12.673 15.610 -2.937
C24H12 Coronene 39.586 42.499 -2.914
PCl3 Phosphorus trichloride 7.747 10.634 -2.887
CHBr3 bromoform 8.992 11.840 -2.848
C5H12O 1-Pentanol 8.770 11.581 -2.811
SiCl4 Silane, tetrachloro- 8.463 11.269 -2.807
BCl3 Borane, trichloro- 5.969 8.700 -2.731
BCl3 Borane, trichloro- 5.969 8.700 -2.731
GeCl4 Germanium Tetrachloride 9.764 12.490 -2.726
CH2CHCHCH2 1,3-Butadiene 6.159 8.881 -2.721
CH2ClCHCl2 1,1,2-trichloroethane 7.551 10.260 -2.709
AsCl3 Arsenous trichloride 8.682 11.370 -2.688
C10H8 naphthalene 14.755 17.400 -2.645
C10H8 naphthalene 14.755 17.400 -2.645
C10H22 Decane 16.514 19.100 -2.585
CCl3CHO trichloroacetaldehyde 7.920 10.500 -2.580
Na Sodium atom 21.569 24.110 -2.541
CCl4 Carbon tetrachloride 7.472 10.002 -2.531
Cl2CS Thiophosgene 7.043 9.573 -2.530
CCl4 Carbon tetrachloride 7.473 10.002 -2.529
CS2 Carbon disulfide 6.224 8.749 -2.525
CS2 Carbon disulfide 6.224 8.749 -2.525
C9H20 Nonane 14.848 17.370 -2.522
CH3CCl3 Ethane, 1,1,1-trichloro- 7.637 10.120 -2.482
C6H5OCH3 Anisole 10.719 13.100 -2.380
C6H15N triethylamine 11.000 13.380 -2.380
HCCCl Chloroacetylene 3.726 6.070 -2.343
C5H11Cl Pentane, 1-chloro- 9.667 12.000 -2.333
As4 Arsenic tetramer 14.963 17.293 -2.330
BBr3 Boron tribromide 9.028 11.351 -2.323
C6H5CHO benzaldehyde 10.498 12.800 -2.302
C6H5CHCH2 Styrene 12.115 14.409 -2.294
CH2CHCHCH2 1,3-Butadiene 6.609 8.881 -2.272
CH2Br2 dibromomethane 6.414 8.680 -2.266
CH2Br2 dibromomethane 6.414 8.680 -2.266
CH2Cl2 Methylene chloride 4.402 6.659 -2.258
CH2Cl2 Methylene chloride 4.402 6.659 -2.257
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.170 8.401 -2.231
CH3CHBrCH3 i-propyl bromide 7.375 9.600 -2.225
CHClCCl2 Trichloroethylene 7.527 9.751 -2.224
CHCl3 Chloroform 5.912 8.129 -2.217
CHCl3 Chloroform 5.912 8.129 -2.217
C2H3Br vinyl bromide 5.395 7.590 -2.195
CFCl3 Trichloromonofluoromethane 6.066 8.249 -2.183
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.851 8.030 -2.179
C6H4Cl2 1,3-dichlorobenzene 11.612 13.729 -2.117
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.049 8.150 -2.101
C5H12 Propane, 2,2-dimethyl- 8.144 10.240 -2.096
BeH2 beryllium dihydride 2.280 4.340 -2.060
BeH2 beryllium dihydride 2.280 4.340 -2.060
C8H18 Octane 13.188 15.239 -2.052
CHFCl2 fluorodichloromethane 4.572 6.611 -2.039
C6H5OH phenol 8.877 10.909 -2.033
CH3CHCl2 Ethane, 1,1-dichloro- 6.129 8.161 -2.032
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.970 8.000 -2.030
C6H5Cl chlorobenzene 9.834 11.861 -2.026
Si2H6 disilane 7.384 9.410 -2.025
Si2H6 disilane 7.384 9.410 -2.025
C6H5NH2 aniline 9.578 11.581 -2.003
C2H3Cl Ethene, chloro- 4.408 6.410 -2.003
C6H5F Fluorobenzene 8.228 10.200 -1.972
C6H12 hex-1-ene 9.682 11.650 -1.968
C5H5N Pyridine 7.538 9.493 -1.955
CCl2O Phosgene 4.848 6.790 -1.942
CH2CCl2 Ethene, 1,1-dichloro- 5.895 7.830 -1.935
C6H12 Cyclohexane 9.075 11.000 -1.925
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.978 9.879 -1.902
C6H10 1-Hexyne 9.006 10.900 -1.894
Cl2 Chlorine diatomic 2.731 4.610 -1.879
Cl2 Chlorine diatomic 2.732 4.610 -1.878
CH3CH2Cl Ethyl chloride 4.715 6.590 -1.875
C6H5CH3 toluene 10.000 11.861 -1.861
C6H4O2 parabenzoquinone 9.370 11.229 -1.859
C2H6O2S Dimethyl sulfone 6.545 8.401 -1.856
C2H6O2S Dimethyl sulfone 6.545 8.401 -1.856
CH3SCH3 Dimethyl sulfide 5.703 7.550 -1.847
CH3SCH3 Dimethyl sulfide 5.704 7.550 -1.846
C7H16 heptane 11.533 13.371 -1.837
P Phosphorus atom 1.794 3.630 -1.836
C4H5N Pyrrole 6.106 7.940 -1.833
C4H5N Pyrrole 6.106 7.940 -1.833
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.172 8.000 -1.829
C6H6 Benzene 8.151 9.959 -1.809
C6H6 Benzene 8.151 9.959 -1.809
C6H12 Cyclohexane 9.197 11.000 -1.803
C6H10O cyclohexanone 9.258 11.061 -1.803
C10H16 adamantane 14.135 15.930 -1.795
C2H4S Thiirane 5.121 6.910 -1.789
C2H4S Thiirane 5.121 6.910 -1.789
C3H7OC3H7 di-n-propyl ether 10.437 12.219 -1.783
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.734 6.499 -1.766
C5H12O Propane, 1-ethoxy- 8.915 10.680 -1.765
CH3CH2SH ethanethiol 5.615 7.380 -1.764
CH3CH2SH ethanethiol 5.615 7.380 -1.764
C5H10 2-Pentene, (E)- 8.090 9.839 -1.749
C6H14 Hexane 9.890 11.630 -1.740
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.765 6.499 -1.735
CH3CH2SH ethanethiol 5.651 7.380 -1.728
CF2Cl2 difluorodichloromethane 4.643 6.370 -1.727
CF2Cl2 difluorodichloromethane 4.644 6.370 -1.727
C5H10O 3-Pentanone 8.206 9.930 -1.724
H2Se Hydrogen selenide 3.047 4.770 -1.723
H2Se Hydrogen selenide 3.047 4.770 -1.723
CHCCH2CH3 1-Butyne 5.689 7.410 -1.721
CH2CHCH2CH2CH3 1-pentene 7.933 9.650 -1.717
CH3CH2CH2CN Butanenitrile 6.684 8.400 -1.716
BrCN Cyanogen bromide 4.111 5.824 -1.712
BrCN Cyanogen bromide 4.111 5.824 -1.712
C2H8N2 Ethylenediamine 5.489 7.200 -1.712
C12H10 biphenyl 17.943 19.640 -1.697
Br2 Bromine diatomic 4.736 6.431 -1.695
Br2 Bromine diatomic 4.736 6.431 -1.695
C4H4O Furan 5.536 7.230 -1.694
C4H4O Furan 5.536 7.230 -1.694
CH3CH(NH2)CH3 2-Propanamine 6.077 7.769 -1.692
C3H4N2 1H-Pyrazole 5.539 7.230 -1.691
CH3CH2CH2Br n-propyl bromide 7.384 9.070 -1.686
N2O4 Dinitrogen tetroxide 4.811 6.495 -1.684
N2O4 Dinitrogen tetroxide 4.815 6.495 -1.680
C3H7OC3H7 di-n-propyl ether 10.541 12.219 -1.678
CH2ClCH2OH 2-Chloroethanol 5.205 6.880 -1.676
C5H10O 2-Pentanone 8.256 9.930 -1.674
C3H8O2 Methane, dimethoxy- 6.037 7.700 -1.662
C5H11N Piperidine 8.664 10.320 -1.656
NH2CH2CH2CH3 1-Propanamine 6.067 7.700 -1.632
CH3Br methyl bromide 3.978 5.610 -1.632
CH3Br methyl bromide 3.978 5.610 -1.632
C5H8O Cyclopentanone 7.623 9.250 -1.626
C5H12 Pentane 8.257 9.879 -1.622
CH2CHCH2CH2CH3 1-pentene 8.029 9.650 -1.621
C4H10O Methyl propyl ether 7.246 8.860 -1.614
C5H11N Piperidine 8.719 10.320 -1.600
CH3SOCH3 Dimethyl sulfoxide 6.372 7.969 -1.597
C5H10 Cyclopentane 7.582 9.170 -1.587
C5H10 Cyclopentane 7.582 9.170 -1.587
C2H5Br Ethyl bromide 5.700 7.280 -1.580
C2H5Br Ethyl bromide 5.700 7.280 -1.580
P4 Phosphorus tetramer 12.017 13.589 -1.571
C3H4N2 1H-Imidazole 5.534 7.090 -1.556
AsH3 Arsine 3.914 5.468 -1.554
AsH3 Arsine 3.914 5.468 -1.554
CH3COCH2CH3 2-Butanone 6.637 8.190 -1.553
C4H4S Thiophene 7.461 9.010 -1.549
C3H4N2 1H-Imidazole 5.543 7.090 -1.547
CH3CCH propyne 4.026 5.550 -1.524
CH3CCH propyne 4.026 5.550 -1.524
C4H6O2 2,3-Butanedione 6.687 8.201 -1.514
CHOCHCHCH3 2-Butenal 6.989 8.500 -1.511
CH2CHCHO Acrolein 4.871 6.379 -1.508
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.382 7.880 -1.498
C4H2 Diacetylene 5.313 6.811 -1.497
C4H2 Diacetylene 5.313 6.811 -1.497
CHOCH2CH2CH3 Butanal 6.697 8.180 -1.482
C3H8O2 Methane, dimethoxy- 6.217 7.700 -1.482
CH3CCCH3 2-Butyne 6.011 7.480 -1.469
C3H7NO dimethylformamide 6.341 7.809 -1.469
C3H7NO dimethylformamide 6.341 7.809 -1.469
C4H10O 2-Butanol, (.+/-.)- 7.102 8.570 -1.468
CH2CHCH2CH3 1-Butene 6.377 7.830 -1.453
CH2CHCH2CH3 1-Butene 6.377 7.830 -1.453
C4H4O2 2-Oxetanone, 4-methylene- 6.548 8.000 -1.452
CH3CH2COOH Propanoic Acid 5.509 6.960 -1.451
CF3Br Bromotrifluoromethane 4.216 5.650 -1.434
CF3Br Bromotrifluoromethane 4.216 5.650 -1.434
PF3 Phosphorus trifluoride 2.984 4.414 -1.430
H2S Hydrogen sulfide 2.201 3.631 -1.430
H2S Hydrogen sulfide 2.201 3.631 -1.429
H2S Hydrogen sulfide 2.201 3.631 -1.429
C4H10O Ethoxy ethane 7.301 8.730 -1.428
C4H10O Ethoxy ethane 7.302 8.730 -1.428
CH3CH2CH2CH3 Butane 6.593 8.020 -1.426
OCS Carbonyl sulfide 3.665 5.090 -1.425
C3H8O3 1,2,3-Propanetriol 6.435 7.860 -1.425
C4H10O 1-Butanol 7.149 8.570 -1.421
OCS Carbonyl sulfide 3.670 5.090 -1.420
C6H5CN phenyl cyanide 10.561 11.981 -1.420
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.632 8.049 -1.417
C2H5SC2H5 Diethyl sulfide 9.138 10.549 -1.411
HBr hydrogen bromide 2.206 3.616 -1.410
HBr hydrogen bromide 2.206 3.616 -1.410
CH3CH(CH3)CH3 Isobutane 6.609 8.009 -1.400
CH3CH(CH3)CH3 Isobutane 6.609 8.009 -1.400
SiH4 Silane 3.378 4.777 -1.399
SiH4 Silane 3.378 4.777 -1.399
SiH4 Silane 3.378 4.777 -1.399
C3F8 perfluoropropane 5.126 6.525 -1.399
C5H9N Propanenitrile, 2,2-dimethyl- 8.194 9.591 -1.396
CH3Cl Methyl chloride 3.021 4.416 -1.395
CH3Cl Methyl chloride 3.021 4.416 -1.394
CH3Cl Methyl chloride 3.021 4.416 -1.394
C4H8O2 Ethyl acetate 7.235 8.620 -1.385
CF3Cl Methane, chlorotrifluoro- 3.268 4.650 -1.382
CF3Cl Methane, chlorotrifluoro- 3.268 4.650 -1.382
CH3CH2CH2CH3 Butane 6.644 8.020 -1.376
CH3CH2CH2CH3 Butane 6.644 8.020 -1.376
CH3CH2NH2 Ethylamine 4.494 5.870 -1.375
CH2CHCHO Acrolein 5.016 6.379 -1.364
CH2CHCHO Acrolein 5.016 6.379 -1.363
Cl Chlorine atom 0.834 2.180 -1.346
Cl Chlorine atom 0.834 2.180 -1.346
CH2FCl fluorochloromethane 3.165 4.509 -1.345
CH2CO Ketene 3.056 4.400 -1.344
CH2CO Ketene 3.056 4.400 -1.344
CH3CHCHCH3 2-Butene, (E)- 6.539 7.880 -1.341
C3H7ONO Propyl nitrite 7.167 8.500 -1.333
C2H2 Acetylene 2.181 3.487 -1.306
C2H2 Acetylene 2.181 3.487 -1.306
C4H8O2 1,4-Dioxane 7.125 8.430 -1.306
C2H6O2 1,2-Ethanediol 4.426 5.710 -1.284
C4H5N (E)-2-Butenenitrile 6.924 8.201 -1.277
CH2CHCH3 Propene 4.723 5.990 -1.266
CH2CHCH3 Propene 4.724 5.990 -1.266
CH3CH2CHO Propanal 5.094 6.350 -1.256
CH3CH2CHO Propanal 5.094 6.350 -1.256
C3H7ONO Propyl nitrite 7.249 8.500 -1.251
HCl Hydrogen chloride 1.280 2.515 -1.235
HCl Hydrogen chloride 1.280 2.515 -1.235
HCl Hydrogen chloride 1.280 2.515 -1.235
CH3SH Methanethiol 3.952 5.186 -1.234
CH3COOCH3 methyl acetate 5.576 6.811 -1.234
CH3SH Methanethiol 3.952 5.186 -1.234
CH3SH Methanethiol 3.952 5.186 -1.234
HCOOC2H5 Ethyl formate 5.650 6.880 -1.230
C3H5Cl 1-Propene, 3-chloro- 6.179 7.400 -1.221
C2H5CN ethyl cyanide 5.043 6.240 -1.197
CH3CONH2 Acetamide 4.476 5.670 -1.193
C3H6 Cyclopropane 4.447 5.640 -1.193
C3H6 Cyclopropane 4.447 5.640 -1.193
C2H4 Ethylene 2.997 4.188 -1.191
C2H4 Ethylene 2.997 4.188 -1.191
C2H4 Ethylene 2.997 4.188 -1.191
CHF2Cl difluorochloromethane 3.249 4.440 -1.190
CH3COOH Acetic acid 3.962 5.149 -1.188
CH3COCH3 Acetone 5.084 6.270 -1.186
CH3COCH3 Acetone 5.084 6.270 -1.186
SeF6 Selenium hexafluoride 4.153 5.320 -1.167
N2H4 Hydrazine 2.302 3.460 -1.159
N2H4 Hydrazine 2.302 3.460 -1.159
C2N2 Cyanogen 3.859 5.015 -1.155
C2N2 Cyanogen 3.859 5.015 -1.155
CH3OCH3 Dimethyl ether 4.009 5.160 -1.151
CH3OCH3 Dimethyl ether 4.010 5.160 -1.150
PH3 Phosphine 3.091 4.237 -1.145
PH3 Phosphine 3.091 4.237 -1.145
PH3 Phosphine 3.091 4.237 -1.145
CH3CHOHCH3 Isopropyl alcohol 5.525 6.670 -1.145
C3H6O3 1,3,5-Trioxane 5.878 7.020 -1.141
C3H6O3 1,3,5-Trioxane 5.878 7.020 -1.141
CH3CH2OH Ethanol 3.975 5.112 -1.137
CH3CH2OH Ethanol 3.975 5.112 -1.137
C3H7OH 1-Propanol 5.533 6.670 -1.136
O3 Ozone 1.945 3.079 -1.134
O3 Ozone 1.945 3.079 -1.134
C3H7OH 1-Propanol 5.542 6.670 -1.127
CH2CCH2 allene 4.572 5.690 -1.118
CH2CCH2 allene 4.573 5.690 -1.117
C2F6 hexafluoroethane 3.562 4.668 -1.105
CHONH2 formamide 2.981 4.080 -1.099
CHONH2 formamide 2.981 4.080 -1.098
CF3CHF2 pentafluoroethane 3.538 4.623 -1.086
CH3NO2 Methane, nitro- 3.726 4.800 -1.073
Ar Argon atom 0.607 1.664 -1.057
CH3OCHO methyl formate 3.996 5.050 -1.054
B Boron atom 1.982 3.030 -1.048
CF3CH2F 1,1,1,2-tetrafluoroethane 3.509 4.549 -1.040
SO2 Sulfur dioxide 2.872 3.882 -1.011
SO2 Sulfur dioxide 2.872 3.882 -1.010
C2H4O Ethylene oxide 3.425 4.431 -1.006
C2H4O Ethylene oxide 3.425 4.431 -1.006
B2H6 Diborane 4.163 5.115 -0.953
B2H6 Diborane 4.163 5.115 -0.952
SO3 Sulfur trioxide 3.360 4.297 -0.937
SO3 Sulfur trioxide 3.360 4.297 -0.937
CH3CF3 Ethane, 1,1,1-trifluoro- 3.464 4.400 -0.936
NO2 Nitrogen dioxide 1.982 2.910 -0.928
NO2 Nitrogen dioxide 1.982 2.910 -0.928
NO2 Nitrogen dioxide 1.982 2.910 -0.928
SF6 Sulfur Hexafluoride 3.574 4.490 -0.916
SF6 Sulfur Hexafluoride 3.574 4.490 -0.916
CH3NHCH3 Dimethylamine 4.532 5.447 -0.916
N(CH3)3 Trimethylamine 6.162 7.076 -0.914
F2SO Thionyl Fluoride 3.036 3.927 -0.891
HCOOH Formic acid 2.437 3.319 -0.882
HCOOH Formic acid 2.437 3.319 -0.882
HCOOH Formic acid 2.437 3.319 -0.882
N2O Nitrous oxide 2.116 2.998 -0.881
N2O Nitrous oxide 2.116 2.998 -0.881
C3H8 Propane 5.046 5.921 -0.876
C3H8 Propane 5.046 5.921 -0.876
C3H8 Propane 5.046 5.921 -0.876
CH3NH2 methyl amine 2.881 3.754 -0.873
CH3NH2 methyl amine 2.881 3.754 -0.873
CH3NH2 methyl amine 2.881 3.754 -0.873
N2O Nitrous oxide 2.126 2.998 -0.872
C3F6 hexafluoropropene 4.988 5.838 -0.850
CH3CN Acetonitrile 3.438 4.280 -0.842
CH3CN Acetonitrile 3.438 4.280 -0.842
HCN Hydrogen cyanide 1.755 2.593 -0.838
HCN Hydrogen cyanide 1.755 2.593 -0.838
HCN Hydrogen cyanide 1.755 2.593 -0.838
CH3OH Methyl alcohol 2.373 3.210 -0.836
CH3OH Methyl alcohol 2.374 3.210 -0.836
CH3OH Methyl alcohol 2.374 3.210 -0.836
HCOOH Formic acid 2.485 3.319 -0.834
NH3 Ammonia 1.270 2.103 -0.832
NH3 Ammonia 1.271 2.103 -0.832
NH3 Ammonia 1.271 2.103 -0.832
GeF4 Germanium tetrafluoride 3.218 4.050 -0.832
C2H6 Ethane 3.395 4.226 -0.832
GeF4 Germanium tetrafluoride 3.221 4.050 -0.829
NF3 Nitrogen trifluoride 1.992 2.810 -0.817
NF3 Nitrogen trifluoride 1.992 2.810 -0.817
CF4 Carbon tetrafluoride 2.014 2.824 -0.810
H2CO Formaldehyde 1.964 2.770 -0.806
H2CO Formaldehyde 1.964 2.770 -0.805
H2CO Formaldehyde 1.964 2.770 -0.805
CHF3 Methane, trifluoro- 1.998 2.801 -0.803
SiF4 Silicon tetrafluoride 2.517 3.319 -0.802
CHF3 Methane, trifluoro- 1.998 2.801 -0.802
C Carbon atom 0.972 1.760 -0.788
C Carbon atom 0.972 1.760 -0.788
CH2F2 Methane, difluoro- 1.973 2.761 -0.787
CH2F2 Methane, difluoro- 1.973 2.761 -0.787
C2H6 Ethane 3.464 4.226 -0.762
C2H6 Ethane 3.464 4.226 -0.762
C2H6 Ethane 3.464 4.226 -0.762
C6F6 hexafluorobenzene 8.847 9.580 -0.733
BF3 Borane, trifluoro- 1.687 2.420 -0.732
C3H2N2 Malononitrile 5.059 5.790 -0.730
C5H8 Spiropentane 7.331 8.049 -0.718
CH3CHO Acetaldehyde 3.566 4.278 -0.712
CH3CHO Acetaldehyde 3.566 4.278 -0.712
H2O Water 0.793 1.501 -0.708
H2O Water 0.793 1.501 -0.708
PF5 Phosphorus pentafluoride 2.972 3.650 -0.677
PF5 Phosphorus pentafluoride 2.972 3.650 -0.677
C2H5F fluoroethane 3.501 4.164 -0.663
CO2 Carbon dioxide 1.850 2.507 -0.657
CO2 Carbon dioxide 1.850 2.507 -0.657
CO2 Carbon dioxide 1.850 2.507 -0.657
H Hydrogen atom 0.039 0.667 -0.628
H Hydrogen atom 0.039 0.667 -0.628
CH3F Methyl fluoride 1.936 2.540 -0.604
CH3F Methyl fluoride 1.936 2.540 -0.604
CH3F Methyl fluoride 1.937 2.540 -0.603
N Nitrogen atom 0.498 1.100 -0.602
O2 Oxygen diatomic 0.967 1.562 -0.595
C5H12 Butane, 2-methyl- 8.177 8.770 -0.593
FCN Cyanogen fluoride 1.961 2.550 -0.589
GeH4 Germane 4.189 4.770 -0.581
GeH4 Germane 4.191 4.770 -0.579
NO Nitric oxide 1.126 1.698 -0.573
NO Nitric oxide 1.126 1.698 -0.573
NO Nitric oxide 1.126 1.698 -0.573
CH4 Methane 1.879 2.448 -0.569
CH4 Methane 1.880 2.448 -0.568
CH4 Methane 1.880 2.448 -0.568
CO Carbon monoxide 1.411 1.953 -0.542
CO Carbon monoxide 1.411 1.953 -0.542
O2 Oxygen diatomic 1.031 1.562 -0.531
O2 Oxygen diatomic 1.031 1.562 -0.531
O2 Oxygen diatomic 1.031 1.562 -0.531
N Nitrogen atom 0.582 1.100 -0.518
B3N3H6 borazine 7.534 8.000 -0.467
O Oxygen atom 0.350 0.802 -0.452
N2 Nitrogen diatomic 1.265 1.710 -0.445
N2 Nitrogen diatomic 1.265 1.710 -0.445
N2 Nitrogen diatomic 1.265 1.710 -0.445
N2 Nitrogen diatomic 1.265 1.710 -0.445
HD Deuterium hydride 0.372 0.791 -0.419
H2 Hydrogen diatomic 0.372 0.787 -0.416
H2 Hydrogen diatomic 0.372 0.787 -0.416
D2 Deuterium diatomic 0.372 0.783 -0.411
F2 Fluorine diatomic 0.782 1.160 -0.378
F2 Fluorine diatomic 0.782 1.160 -0.378
HF Hydrogen fluoride 0.429 0.800 -0.371
HF Hydrogen fluoride 0.429 0.800 -0.371
CO Carbon monoxide 1.642 1.953 -0.311
F Fluorine atom 0.247 0.557 -0.310
F Fluorine atom 0.247 0.557 -0.310
Be Beryllium atom 5.313 5.600 -0.287
Be Beryllium atom 5.313 5.600 -0.287
Ne Neon atom 0.182 0.381 -0.199
Ne Neon atom 0.182 0.381 -0.199
H2+ Hydrogen cation 0.314 0.469 -0.155
H2+ Hydrogen cation 0.314 0.469 -0.155
He Helium atom 0.057 0.208 -0.151
N2 Nitrogen diatomic 1.952 1.710 0.242
C10H8 Azulene 16.175 15.520 0.655
MgO magnesium oxide 7.031 1.750 5.281
CaO Calcium monoxide 12.034 2.841 9.193
CaO Calcium monoxide 12.034 2.841 9.193