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

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

species name calculated experimental difference
C4H8O2 Butanoic acid 7.309    
SiH3Cl chlorosilane 4.546 9.113 -4.567
SiH3Cl chlorosilane 4.547 9.113 -4.566
CH3CHClCH2CH3 Butane, 2-chloro- 8.290 12.499 -4.210
CH3CHClCH2CH3 Butane, 2-chloro- 8.290 12.499 -4.209
ClF3 Chlorine trifluoride 3.308 7.483 -4.175
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.051 17.886 -3.835
NaLi lithium sodium 36.353 39.999 -3.647
NaLi lithium sodium 36.353 39.999 -3.647
TiCl4 Titanium tetrachloride 11.451 15.001 -3.550
CH2ClCH2CH3 Propane, 1-chloro- 6.596 10.000 -3.404
CH2ClCH2CH3 Propane, 1-chloro- 6.657 10.000 -3.343
ClF3 Chlorine trifluoride 4.175 7.483 -3.308
C60 Buckminsterfullerene 75.751 79.000 -3.249
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.298 11.301 -3.002
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.298 11.301 -3.002
C16H10 Pyrene 26.866 29.720 -2.854
GeCl4 Germanium Tetrachloride 9.663 12.490 -2.827
PBr3 Phosphorus tribromide 11.591 14.380 -2.789
PCl3 Phosphorus trichloride 7.864 10.634 -2.769
PCl3 Phosphorus trichloride 7.864 10.634 -2.769
CH2ClCHCl2 1,1,2-trichloroethane 7.512 10.260 -2.748
CH2ClCHCl2 1,1,2-trichloroethane 7.512 10.260 -2.748
SiCl4 Silane, tetrachloro- 8.522 11.269 -2.747
C5H12O 1-Pentanol 8.841 11.581 -2.740
(CH3)3CC(CH3)3 tetramethylbutane 12.985 15.610 -2.625
C6H5Br bromobenzene 12.099 14.700 -2.601
BCl3 Borane, trichloro- 6.139 8.700 -2.560
BCl3 Borane, trichloro- 6.140 8.700 -2.560
C10H22 Decane 16.553 19.100 -2.546
AsCl3 Arsenous trichloride 8.895 11.370 -2.475
C9H20 Nonane 14.912 17.370 -2.459
C24H12 Coronene 40.150 42.499 -2.349
C14H10 Anthracene 24.352 26.700 -2.348
C6H15N triethylamine 11.171 13.380 -2.209
CHBr3 bromoform 9.648 11.840 -2.192
CHBr3 bromoform 9.648 11.840 -2.192
BeH2 beryllium dihydride 2.201 4.340 -2.139
BeH2 beryllium dihydride 2.201 4.340 -2.139
CCl3CHO trichloroacetaldehyde 8.411 10.500 -2.090
C5H11Cl Pentane, 1-chloro- 9.946 12.000 -2.054
C5H11Cl Pentane, 1-chloro- 9.946 12.000 -2.054
Si2H6 disilane 7.376 9.410 -2.034
Si2H6 disilane 7.376 9.410 -2.034
Cl2CS Thiophosgene 7.553 9.573 -2.020
C8H18 Octane 13.273 15.239 -1.966
CSe2 Carbon diselenide 9.330 11.269 -1.939
BBr3 Boron tribromide 9.435 11.351 -1.916
CCl4 Carbon tetrachloride 8.090 10.002 -1.912
CCl4 Carbon tetrachloride 8.090 10.002 -1.912
CS2 Carbon disulfide 6.859 8.749 -1.890
CS2 Carbon disulfide 6.859 8.749 -1.890
CH3CCl3 Ethane, 1,1,1-trichloro- 8.231 10.120 -1.889
CH3CCl3 Ethane, 1,1,1-trichloro- 8.231 10.120 -1.889
HCCCl Chloroacetylene 4.187 6.070 -1.883
CH2Cl2 Methylene chloride 4.787 6.659 -1.872
CH2Cl2 Methylene chloride 4.788 6.659 -1.872
CH2Cl2 Methylene chloride 4.788 6.659 -1.872
C5H12 Propane, 2,2-dimethyl- 8.426 10.240 -1.814
C2H6O2S Dimethyl sulfone 6.598 8.401 -1.803
C2H6O2S Dimethyl sulfone 6.599 8.401 -1.801
C2H6O2S Dimethyl sulfone 6.599 8.401 -1.801
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.631 8.401 -1.770
C5H12O Propane, 1-ethoxy- 8.917 10.680 -1.762
C5H12O Propane, 1-ethoxy- 8.917 10.680 -1.762
C6H12 Cyclohexane 9.247 11.000 -1.753
C3H7OC3H7 di-n-propyl ether 10.484 12.219 -1.735
CH3CHBrCH3 i-propyl bromide 7.866 9.600 -1.734
C7H16 heptane 11.637 13.371 -1.733
C7H16 heptane 11.637 13.371 -1.733
CH2CHCHCH2 1,3-Butadiene 7.152 8.881 -1.729
CH2Br2 dibromomethane 6.952 8.680 -1.728
CH2Br2 dibromomethane 6.952 8.680 -1.728
CH2Br2 dibromomethane 6.952 8.680 -1.728
CFCl3 Trichloromonofluoromethane 6.537 8.249 -1.712
CFCl3 Trichloromonofluoromethane 6.537 8.249 -1.712
CHCl3 Chloroform 6.432 8.129 -1.697
CHCl3 Chloroform 6.432 8.129 -1.697
CHCl3 Chloroform 6.433 8.129 -1.697
C3H7OC3H7 di-n-propyl ether 10.523 12.219 -1.697
CHFCl2 fluorodichloromethane 4.922 6.611 -1.689
CHFCl2 fluorodichloromethane 4.922 6.611 -1.689
CCl2O Phosgene 5.101 6.790 -1.688
CCl2O Phosgene 5.101 6.790 -1.688
C6H12 Cyclohexane 9.328 11.000 -1.672
C6H12 Cyclohexane 9.328 11.000 -1.672
CHClCCl2 Trichloroethylene 8.100 9.751 -1.650
CHClCCl2 Trichloroethylene 8.100 9.751 -1.650
C10H16 adamantane 14.301 15.930 -1.629
C6H14 Hexane 10.008 11.630 -1.622
C6H10O cyclohexanone 9.446 11.061 -1.614
C6H10O cyclohexanone 9.446 11.061 -1.614
C3H8O2 Methane, dimethoxy- 6.087 7.700 -1.613
C3H8O2 Methane, dimethoxy- 6.087 7.700 -1.613
CH3CH2Cl Ethyl chloride 4.999 6.590 -1.591
CH3CH2Cl Ethyl chloride 4.999 6.590 -1.591
C4H10O Methyl propyl ether 7.270 8.860 -1.590
N2O4 Dinitrogen tetroxide 4.916 6.495 -1.579
N2O4 Dinitrogen tetroxide 4.916 6.495 -1.579
N2O4 Dinitrogen tetroxide 4.916 6.495 -1.579
C5H10O 3-Pentanone 8.353 9.930 -1.577
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.454 8.030 -1.576
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.454 8.030 -1.576
CH3CHCl2 Ethane, 1,1-dichloro- 6.585 8.161 -1.575
CH3CHCl2 Ethane, 1,1-dichloro- 6.585 8.161 -1.575
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.432 8.000 -1.568
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.606 8.150 -1.544
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.606 8.150 -1.544
C3H8O2 Methane, dimethoxy- 6.174 7.700 -1.526
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.977 6.499 -1.523
Cl2 Chlorine diatomic 3.095 4.610 -1.515
Cl2 Chlorine diatomic 3.095 4.610 -1.515
C6H5OCH3 Anisole 11.598 13.100 -1.502
C6H5OCH3 Anisole 11.598 13.100 -1.502
C5H11N Piperidine 8.825 10.320 -1.495
CH3CH2CH2CN Butanenitrile 6.907 8.400 -1.493
C5H12 Pentane 8.386 9.879 -1.493
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.012 6.499 -1.488
C2H3Br vinyl bromide 6.110 7.590 -1.480
C2H3Br vinyl bromide 6.110 7.590 -1.480
CH3CH(NH2)CH3 2-Propanamine 6.302 7.769 -1.467
CH3CH(NH2)CH3 2-Propanamine 6.302 7.769 -1.467
CH3SCH3 Dimethyl sulfide 6.086 7.550 -1.464
CH3SCH3 Dimethyl sulfide 6.086 7.550 -1.464
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.422 9.879 -1.458
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.422 9.879 -1.458
C5H11N Piperidine 8.869 10.320 -1.450
C5H11N Piperidine 8.869 10.320 -1.450
C6H10 1-Hexyne 9.461 10.900 -1.439
C3H7NO dimethylformamide 6.374 7.809 -1.435
C3H7NO dimethylformamide 6.374 7.809 -1.435
NH2CH2CH2CH3 1-Propanamine 6.274 7.700 -1.425
BrCN Cyanogen bromide 4.402 5.824 -1.422
BrCN Cyanogen bromide 4.402 5.824 -1.422
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.579 8.000 -1.421
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.579 8.000 -1.421
C5H10 Cyclopentane 7.750 9.170 -1.419
C5H10 Cyclopentane 7.750 9.170 -1.419
C4H10O Ethoxy ethane 7.316 8.730 -1.413
C4H10O Ethoxy ethane 7.317 8.730 -1.413
C2H8N2 Ethylenediamine 5.788 7.200 -1.412
C5H8O Cyclopentanone 7.841 9.250 -1.409
H2Se Hydrogen selenide 3.363 4.770 -1.407
H2Se Hydrogen selenide 3.363 4.770 -1.407
H2Se Hydrogen selenide 3.363 4.770 -1.407
CH2ClCH2OH 2-Chloroethanol 5.482 6.880 -1.398
SiH4 Silane 3.381 4.777 -1.397
SiH4 Silane 3.381 4.777 -1.397
SiH4 Silane 3.381 4.777 -1.397
C6H5CHO benzaldehyde 11.407 12.800 -1.394
CH3SOCH3 Dimethyl sulfoxide 6.579 7.969 -1.391
CH3SOCH3 Dimethyl sulfoxide 6.579 7.969 -1.390
C2H3Cl Ethene, chloro- 5.030 6.410 -1.380
C2H3Cl Ethene, chloro- 5.030 6.410 -1.380
CH3COCH2CH3 2-Butanone 6.810 8.190 -1.380
CH3COCH2CH3 2-Butanone 6.811 8.190 -1.380
AsH3 Arsine 4.093 5.468 -1.375
AsH3 Arsine 4.093 5.468 -1.375
CF2Cl2 difluorodichloromethane 4.999 6.370 -1.371
CF2Cl2 difluorodichloromethane 4.999 6.370 -1.371
CF2Cl2 difluorodichloromethane 4.999 6.370 -1.371
C6H12 hex-1-ene 10.284 11.650 -1.366
CH3CH2SH ethanethiol 6.025 7.380 -1.355
CH3CH2SH ethanethiol 6.025 7.380 -1.354
CH3CH2SH ethanethiol 6.025 7.380 -1.354
C5H10 2-Pentene, (E)- 8.487 9.839 -1.352
C5H10 2-Pentene, (E)- 8.487 9.839 -1.352
C4H8O2 Ethyl acetate 7.271 8.620 -1.349
P Phosphorus atom 2.284 3.630 -1.346
C4H10O 1-Butanol 7.229 8.570 -1.341
CH2CCl2 Ethene, 1,1-dichloro- 6.495 7.830 -1.335
CH2CCl2 Ethene, 1,1-dichloro- 6.495 7.830 -1.335
CHOCH2CH2CH3 Butanal 6.852 8.180 -1.328
CHOCH2CH2CH3 Butanal 6.852 8.180 -1.328
SeF6 Selenium hexafluoride 3.994 5.320 -1.326
C2H4S Thiirane 5.589 6.910 -1.320
C2H4S Thiirane 5.590 6.910 -1.320
C2H4S Thiirane 5.590 6.910 -1.320
CH3CH2COOH Propanoic Acid 5.644 6.960 -1.316
C4H10O 2-Butanol, (.+/-.)- 7.257 8.570 -1.313
C3H8O3 1,2,3-Propanetriol 6.547 7.860 -1.312
C4H10O 2-Butanol, (.+/-.)- 7.257 8.570 -1.312
C3H8O3 1,2,3-Propanetriol 6.547 7.860 -1.312
CH3CH2SH ethanethiol 6.070 7.380 -1.310
C4H8O2 1,4-Dioxane 7.132 8.430 -1.298
C4H8O2 1,4-Dioxane 7.132 8.430 -1.298
PF3 Phosphorus trifluoride 3.119 4.414 -1.295
PF3 Phosphorus trifluoride 3.119 4.414 -1.295
CH3CH2CH2CH3 Butane 6.736 8.020 -1.284
CH3Br methyl bromide 4.327 5.610 -1.283
CH3Br methyl bromide 4.327 5.610 -1.283
CH3CCCH3 2-Butyne 6.203 7.480 -1.277
CH3CCCH3 2-Butyne 6.203 7.480 -1.277
C4H6O2 2,3-Butanedione 6.934 8.201 -1.267
C3H7ONO Propyl nitrite 7.247 8.500 -1.253
CHCCH2CH3 1-Butyne 6.160 7.410 -1.250
CH3CH2CH2CH3 Butane 6.770 8.020 -1.249
CH3CH2CH2CH3 Butane 6.770 8.020 -1.249
CH3CH2CH2CH3 Butane 6.771 8.020 -1.249
CH3CH2CH2Br n-propyl bromide 7.824 9.070 -1.246
C3H7ONO Propyl nitrite 7.272 8.500 -1.228
C10H8 naphthalene 16.177 17.400 -1.223
C10H8 naphthalene 16.177 17.400 -1.223
CH3CH(CH3)CH3 Isobutane 6.793 8.009 -1.216
CH3CH(CH3)CH3 Isobutane 6.794 8.009 -1.216
CH3CH(CH3)CH3 Isobutane 6.794 8.009 -1.216
C2H6O2 1,2-Ethanediol 4.501 5.710 -1.209
C2H6O2 1,2-Ethanediol 4.501 5.710 -1.209
Cl Chlorine atom 0.990 2.180 -1.190
Cl Chlorine atom 0.990 2.180 -1.190
CH3CH2NH2 Ethylamine 4.681 5.870 -1.189
CH3CH2NH2 Ethylamine 4.681 5.870 -1.189
HBr hydrogen bromide 2.437 3.616 -1.178
HBr hydrogen bromide 2.437 3.616 -1.178
HCOOC2H5 Ethyl formate 5.705 6.880 -1.176
CH3COOCH3 methyl acetate 5.645 6.811 -1.166
CH3COOCH3 methyl acetate 5.645 6.811 -1.166
Br2 Bromine diatomic 5.267 6.431 -1.164
Br2 Bromine diatomic 5.267 6.431 -1.164
CH3Cl Methyl chloride 3.253 4.416 -1.163
CH3Cl Methyl chloride 3.253 4.416 -1.163
CH3Cl Methyl chloride 3.254 4.416 -1.162
CH3Cl Methyl chloride 3.254 4.416 -1.162
CH2CHCHCH2 1,3-Butadiene 7.726 8.881 -1.155
CH2CHCHCH2 1,3-Butadiene 7.726 8.881 -1.154
H2S Hydrogen sulfide 2.480 3.631 -1.150
H2S Hydrogen sulfide 2.480 3.631 -1.150
H2S Hydrogen sulfide 2.481 3.631 -1.150
H2S Hydrogen sulfide 2.481 3.631 -1.150
C2H5Br Ethyl bromide 6.133 7.280 -1.147
C2H5Br Ethyl bromide 6.133 7.280 -1.147
C2H5Br Ethyl bromide 6.133 7.280 -1.147
CF3Br Bromotrifluoromethane 4.503 5.650 -1.147
CF3Br Bromotrifluoromethane 4.503 5.650 -1.147
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.907 8.049 -1.143
CH2FCl fluorochloromethane 3.367 4.509 -1.142
CH2FCl fluorochloromethane 3.367 4.509 -1.142
CF3Cl Methane, chlorotrifluoro- 3.527 4.650 -1.123
CF3Cl Methane, chlorotrifluoro- 3.527 4.650 -1.123
CF3Cl Methane, chlorotrifluoro- 3.527 4.650 -1.123
CH2CHCH2CH2CH3 1-pentene 8.528 9.650 -1.122
CH3OCH3 Dimethyl ether 4.043 5.160 -1.116
CH3OCH3 Dimethyl ether 4.044 5.160 -1.116
CH3OCH3 Dimethyl ether 4.044 5.160 -1.116
CH3CCH propyne 4.443 5.550 -1.107
CH3CCH propyne 4.443 5.550 -1.107
CH3CCH propyne 4.443 5.550 -1.107
C6H4Cl2 1,3-dichlorobenzene 12.622 13.729 -1.107
C3F8 perfluoropropane 5.427 6.525 -1.098
OCS Carbonyl sulfide 3.997 5.090 -1.093
OCS Carbonyl sulfide 3.997 5.090 -1.093
GeF4 Germanium tetrafluoride 2.959 4.050 -1.091
GeF4 Germanium tetrafluoride 2.959 4.050 -1.091
CH3CH2CHO Propanal 5.259 6.350 -1.090
CH3CH2CHO Propanal 5.259 6.350 -1.090
CH3CH2CHO Propanal 5.260 6.350 -1.090
CHOCHCHCH3 2-Butenal 7.424 8.500 -1.076
CHOCHCHCH3 2-Butenal 7.424 8.500 -1.076
As4 Arsenic tetramer 16.218 17.293 -1.075
P4 Phosphorus tetramer 12.519 13.589 -1.069
C2H5SC2H5 Diethyl sulfide 9.486 10.549 -1.064
C2H5SC2H5 Diethyl sulfide 9.486 10.549 -1.064
CH3CH2OH Ethanol 4.050 5.112 -1.062
CH3CH2OH Ethanol 4.050 5.112 -1.062
CH3CH2OH Ethanol 4.051 5.112 -1.062
C3H6O3 1,3,5-Trioxane 5.964 7.020 -1.055
C3H6O3 1,3,5-Trioxane 5.964 7.020 -1.055
C5H9N Propanenitrile, 2,2-dimethyl- 8.538 9.591 -1.052
C5H9N Propanenitrile, 2,2-dimethyl- 8.538 9.591 -1.052
HCl Hydrogen chloride 1.470 2.515 -1.045
HCl Hydrogen chloride 1.470 2.515 -1.045
HCl Hydrogen chloride 1.470 2.515 -1.045
CH3COOH Acetic acid 4.108 5.149 -1.042
CH3COOH Acetic acid 4.108 5.149 -1.042
C3H7OH 1-Propanol 5.628 6.670 -1.042
C3H7OH 1-Propanol 5.628 6.670 -1.042
C6H5OH phenol 9.870 10.909 -1.039
C3H7OH 1-Propanol 5.636 6.670 -1.034
CH2CHCH2CH2CH3 1-pentene 8.643 9.650 -1.007
C4H4O2 2-Oxetanone, 4-methylene- 7.005 8.000 -0.996
C4H4O2 2-Oxetanone, 4-methylene- 7.005 8.000 -0.996
CH3COCH3 Acetone 5.279 6.270 -0.991
CH3COCH3 Acetone 5.279 6.270 -0.991
CH3COCH3 Acetone 5.279 6.270 -0.991
CH3CHOHCH3 Isopropyl alcohol 5.685 6.670 -0.985
CH3CHOHCH3 Isopropyl alcohol 5.685 6.670 -0.984
C6H5CHCH2 Styrene 13.426 14.409 -0.983
SO3 Sulfur trioxide 3.317 4.297 -0.980
SO3 Sulfur trioxide 3.317 4.297 -0.980
SO3 Sulfur trioxide 3.317 4.297 -0.980
C5H5N Pyridine 8.517 9.493 -0.976
C5H5N Pyridine 8.517 9.493 -0.976
C2H5CN ethyl cyanide 5.264 6.240 -0.976
C2N2 Cyanogen 4.041 5.015 -0.973
C2N2 Cyanogen 4.041 5.015 -0.973
CHF2Cl difluorochloromethane 3.467 4.440 -0.972
CHF2Cl difluorochloromethane 3.467 4.440 -0.972
SF6 Sulfur Hexafluoride 3.521 4.490 -0.969
SF6 Sulfur Hexafluoride 3.521 4.490 -0.969
CH2CHCHO Acrolein 5.411 6.379 -0.968
CH3OCHO methyl formate 4.085 5.050 -0.965
CH3OCHO methyl formate 4.085 5.050 -0.965
C6H5F Fluorobenzene 9.235 10.200 -0.965
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.919 7.880 -0.962
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.919 7.880 -0.962
CH3CONH2 Acetamide 4.708 5.670 -0.962
CH3CONH2 Acetamide 4.708 5.670 -0.961
Ar Argon atom 0.722 1.664 -0.942
C3H6 Cyclopropane 4.705 5.640 -0.935
C3H6 Cyclopropane 4.705 5.640 -0.935
C3H6 Cyclopropane 4.705 5.640 -0.935
C6H4O2 parabenzoquinone 10.301 11.229 -0.929
PH3 Phosphine 3.314 4.237 -0.922
PH3 Phosphine 3.315 4.237 -0.921
PH3 Phosphine 3.315 4.237 -0.921
PH3 Phosphine 3.315 4.237 -0.921
C6H5Cl chlorobenzene 10.943 11.861 -0.918
CH3CHCHCH3 2-Butene, (E)- 6.964 7.880 -0.916
CH3CHCHCH3 2-Butene, (E)- 6.964 7.880 -0.916
C6H5NH2 aniline 10.664 11.581 -0.916
C6H5NH2 aniline 10.665 11.581 -0.916
C4H2 Diacetylene 5.898 6.811 -0.913
C4H2 Diacetylene 5.898 6.811 -0.913
N2H4 Hydrazine 2.550 3.460 -0.910
N2H4 Hydrazine 2.550 3.460 -0.910
N2H4 Hydrazine 2.551 3.460 -0.910
CF3CH2F 1,1,1,2-tetrafluoroethane 3.648 4.549 -0.901
CF3CHF2 pentafluoroethane 3.724 4.623 -0.899
C2H4O Ethylene oxide 3.534 4.431 -0.897
C2H4O Ethylene oxide 3.534 4.431 -0.897
C2H4O Ethylene oxide 3.534 4.431 -0.897
CHONH2 formamide 3.184 4.080 -0.895
CHONH2 formamide 3.184 4.080 -0.895
CHONH2 formamide 3.184 4.080 -0.895
CHONH2 formamide 3.184 4.080 -0.895
CH3SH Methanethiol 4.306 5.186 -0.880
CH3SH Methanethiol 4.306 5.186 -0.880
CH3SH Methanethiol 4.306 5.186 -0.880
CH3SH Methanethiol 4.306 5.186 -0.880
C3H4N2 1H-Pyrazole 6.357 7.230 -0.873
C3H4N2 1H-Pyrazole 6.357 7.230 -0.873
C2F6 hexafluoroethane 3.808 4.668 -0.860
C2F6 hexafluoroethane 3.808 4.668 -0.860
SiF4 Silicon tetrafluoride 2.463 3.319 -0.857
C4H5N (E)-2-Butenenitrile 7.344 8.201 -0.856
C4H5N (E)-2-Butenenitrile 7.344 8.201 -0.856
C4H4O Furan 6.379 7.230 -0.851
C4H4O Furan 6.379 7.230 -0.851
C4H4O Furan 6.379 7.230 -0.851
CH2CO Ketene 3.551 4.400 -0.849
CH2CO Ketene 3.551 4.400 -0.849
CH2CO Ketene 3.551 4.400 -0.849
CH2CHCH2CH3 1-Butene 6.990 7.830 -0.841
CH2CHCH2CH3 1-Butene 6.990 7.830 -0.841
CH2CHCH2CH3 1-Butene 6.990 7.830 -0.841
B2H6 Diborane 4.287 5.115 -0.829
B2H6 Diborane 4.287 5.115 -0.828
B2H6 Diborane 4.287 5.115 -0.828
B2H6 Diborane 4.287 5.115 -0.828
SO2 Sulfur dioxide 3.070 3.882 -0.813
SO2 Sulfur dioxide 3.070 3.882 -0.813
SO2 Sulfur dioxide 3.070 3.882 -0.812
CH3NHCH3 Dimethylamine 4.653 5.447 -0.795
CH3NHCH3 Dimethylamine 4.653 5.447 -0.795
F2SO Thionyl Fluoride 3.132 3.927 -0.795
C6H5CH3 toluene 11.070 11.861 -0.791
CH3CF3 Ethane, 1,1,1-trifluoro- 3.610 4.400 -0.789
CH3CF3 Ethane, 1,1,1-trifluoro- 3.610 4.400 -0.789
C6H5NO2 Nitrobenzene 11.473 12.259 -0.786
C6H5NO2 Nitrobenzene 11.473 12.259 -0.786
C3H4N2 1H-Imidazole 6.305 7.090 -0.785
C3H4N2 1H-Imidazole 6.305 7.090 -0.785
C3H4N2 1H-Imidazole 6.306 7.090 -0.784
CH3NO2 Methane, nitro- 4.016 4.800 -0.784
CH3NO2 Methane, nitro- 4.016 4.800 -0.784
CH3NO2 Methane, nitro- 4.016 4.800 -0.784
CH3OH Methyl alcohol 2.439 3.210 -0.771
CH3OH Methyl alcohol 2.439 3.210 -0.770
CH3OH Methyl alcohol 2.439 3.210 -0.770
CH3OH Methyl alcohol 2.439 3.210 -0.770
C2H2 Acetylene 2.726 3.487 -0.761
C2H2 Acetylene 2.726 3.487 -0.761
C3H8 Propane 5.164 5.921 -0.757
C3H8 Propane 5.164 5.921 -0.757
C3H8 Propane 5.164 5.921 -0.757
C3H8 Propane 5.164 5.921 -0.757
HCOOH Formic acid 2.567 3.319 -0.752
HCOOH Formic acid 2.567 3.319 -0.752
HCOOH Formic acid 2.567 3.319 -0.752
HCOOH Formic acid 2.568 3.319 -0.752
N(CH3)3 Trimethylamine 6.326 7.076 -0.750
N(CH3)3 Trimethylamine 6.326 7.076 -0.750
C4H5N Pyrrole 7.190 7.940 -0.750
C4H5N Pyrrole 7.190 7.940 -0.750
C4H5N Pyrrole 7.193 7.940 -0.747
CH2F2 Methane, difluoro- 2.024 2.761 -0.737
CH2F2 Methane, difluoro- 2.024 2.761 -0.737
CH2F2 Methane, difluoro- 2.024 2.761 -0.737
CH3NH2 methyl amine 3.020 3.754 -0.733
CH3NH2 methyl amine 3.020 3.754 -0.733
CH3NH2 methyl amine 3.020 3.754 -0.733
CH3NH2 methyl amine 3.020 3.754 -0.733
CH2CHCHO Acrolein 5.648 6.379 -0.731
CH2CHCHO Acrolein 5.649 6.379 -0.731
CH2CHCHO Acrolein 5.649 6.379 -0.731
C2H6 Ethane 3.496 4.226 -0.731
PF5 Phosphorus pentafluoride 2.937 3.650 -0.713
PF5 Phosphorus pentafluoride 2.937 3.650 -0.713
PF5 Phosphorus pentafluoride 2.937 3.650 -0.713
HCOOH Formic acid 2.615 3.319 -0.704
BF3 Borane, trifluoro- 1.716 2.420 -0.704
CHF3 Methane, trifluoro- 2.107 2.801 -0.694
CHF3 Methane, trifluoro- 2.107 2.801 -0.694
CHF3 Methane, trifluoro- 2.107 2.801 -0.694
H2CO Formaldehyde 2.082 2.770 -0.687
H2CO Formaldehyde 2.082 2.770 -0.687
H2CO Formaldehyde 2.082 2.770 -0.687
H2CO Formaldehyde 2.082 2.770 -0.687
CH2CHCH3 Propene 5.304 5.990 -0.686
CH2CHCH3 Propene 5.304 5.990 -0.686
CH2CHCH3 Propene 5.305 5.990 -0.685
NH3 Ammonia 1.421 2.103 -0.681
NH3 Ammonia 1.422 2.103 -0.681
NH3 Ammonia 1.422 2.103 -0.681
NH3 Ammonia 1.422 2.103 -0.681
C2H6 Ethane 3.548 4.226 -0.678
C2H6 Ethane 3.548 4.226 -0.678
C2H6 Ethane 3.548 4.226 -0.678
C2H6 Ethane 3.549 4.226 -0.678
NF3 Nitrogen trifluoride 2.134 2.810 -0.676
NF3 Nitrogen trifluoride 2.134 2.810 -0.676
NF3 Nitrogen trifluoride 2.134 2.810 -0.676
GeH4 Germane 4.097 4.770 -0.673
GeH4 Germane 4.097 4.770 -0.673
N2O Nitrous oxide 2.328 2.998 -0.670
N2O Nitrous oxide 2.328 2.998 -0.670
N2O Nitrous oxide 2.328 2.998 -0.670
CH3CN Acetonitrile 3.628 4.280 -0.652
CH3CN Acetonitrile 3.628 4.280 -0.652
CH3CN Acetonitrile 3.628 4.280 -0.652
CF4 Carbon tetrafluoride 2.178 2.824 -0.647
H Hydrogen atom 0.038 0.667 -0.629
H Hydrogen atom 0.038 0.667 -0.629
NO2 Nitrogen dioxide 2.291 2.910 -0.619
NO2 Nitrogen dioxide 2.291 2.910 -0.619
NO2 Nitrogen dioxide 2.291 2.910 -0.619
NO2 Nitrogen dioxide 2.291 2.910 -0.619
H2O Water 0.887 1.501 -0.614
H2O Water 0.887 1.501 -0.614
H2O Water 0.887 1.501 -0.614
C2H5F fluoroethane 3.554 4.164 -0.610
C2H5F fluoroethane 3.554 4.164 -0.610
C6H6 Benzene 9.355 9.959 -0.604
C6H6 Benzene 9.356 9.959 -0.604
C2H4 Ethylene 3.593 4.188 -0.594
C2H4 Ethylene 3.593 4.188 -0.594
C2H4 Ethylene 3.594 4.188 -0.594
C2H4 Ethylene 3.594 4.188 -0.594
HCN Hydrogen cyanide 2.005 2.593 -0.588
HCN Hydrogen cyanide 2.005 2.593 -0.588
HCN Hydrogen cyanide 2.005 2.593 -0.588
C3F6 hexafluoropropene 5.256 5.838 -0.582
O3 Ozone 2.504 3.079 -0.575
O3 Ozone 2.505 3.079 -0.575
O3 Ozone 2.505 3.079 -0.574
CH3F Methyl fluoride 1.970 2.540 -0.570
CH3F Methyl fluoride 1.970 2.540 -0.570
CH3F Methyl fluoride 1.970 2.540 -0.570
CH3F Methyl fluoride 1.970 2.540 -0.570
C4H4S Thiophene 8.454 9.010 -0.555
C4H4S Thiophene 8.454 9.010 -0.555
CH3CHO Acetaldehyde 3.729 4.278 -0.549
CH3CHO Acetaldehyde 3.729 4.278 -0.549
CH3CHO Acetaldehyde 3.729 4.278 -0.549
CO2 Carbon dioxide 1.962 2.507 -0.545
CO2 Carbon dioxide 1.962 2.507 -0.545
CO2 Carbon dioxide 1.962 2.507 -0.545
C6F6 hexafluorobenzene 9.041 9.580 -0.539
CH4 Methane 1.930 2.448 -0.518
CH4 Methane 1.930 2.448 -0.518
CH4 Methane 1.930 2.448 -0.518
C3H5Cl 1-Propene, 3-chloro- 6.907 7.400 -0.493
C3H5Cl 1-Propene, 3-chloro- 6.907 7.400 -0.493
N Nitrogen atom 0.652 1.100 -0.448
C6H5CN phenyl cyanide 11.546 11.981 -0.435
HD Deuterium hydride 0.368 0.791 -0.423
H2 Hydrogen diatomic 0.368 0.787 -0.420
H2 Hydrogen diatomic 0.368 0.787 -0.420
D2 Deuterium diatomic 0.368 0.783 -0.415
FCN Cyanogen fluoride 2.136 2.550 -0.414
C5H12 Butane, 2-methyl- 8.361 8.770 -0.409
C5H12 Butane, 2-methyl- 8.361 8.770 -0.409
C Carbon atom 1.365 1.760 -0.395
C Carbon atom 1.365 1.760 -0.395
C3H2N2 Malononitrile 5.397 5.790 -0.393
C3H2N2 Malononitrile 5.397 5.790 -0.393
O2 Oxygen diatomic 1.176 1.562 -0.386
NO Nitric oxide 1.316 1.698 -0.382
NO Nitric oxide 1.316 1.698 -0.382
NO Nitric oxide 1.316 1.698 -0.382
B3N3H6 borazine 7.632 8.000 -0.368
N2 Nitrogen diatomic 1.344 1.710 -0.367
O Oxygen atom 0.440 0.802 -0.362
CO Carbon monoxide 1.597 1.953 -0.356
CO Carbon monoxide 1.597 1.953 -0.356
Li Lithium atom 23.977 24.330 -0.353
Li Lithium atom 23.977 24.330 -0.353
C5H8 Spiropentane 7.702 8.049 -0.347
C5H8 Spiropentane 7.702 8.049 -0.347
CH2CCH2 allene 5.355 5.690 -0.335
CH2CCH2 allene 5.355 5.690 -0.335
CO Carbon monoxide 1.625 1.953 -0.328
N Nitrogen atom 0.775 1.100 -0.325
HF Hydrogen fluoride 0.494 0.800 -0.306
HF Hydrogen fluoride 0.494 0.800 -0.306
N2 Nitrogen diatomic 1.437 1.710 -0.273
N2 Nitrogen diatomic 1.437 1.710 -0.273
N2 Nitrogen diatomic 1.437 1.710 -0.273
N2 Nitrogen diatomic 1.437 1.710 -0.273
F Fluorine atom 0.308 0.557 -0.249
F Fluorine atom 0.308 0.557 -0.249
O2 Oxygen diatomic 1.320 1.562 -0.242
O2 Oxygen diatomic 1.320 1.562 -0.242
O2 Oxygen diatomic 1.320 1.562 -0.242
B Boron atom 2.806 3.030 -0.224
F2 Fluorine diatomic 0.967 1.160 -0.193
F2 Fluorine diatomic 0.967 1.160 -0.193
H2+ Hydrogen cation 0.303 0.469 -0.166
H2+ Hydrogen cation 0.303 0.469 -0.166
C12H10 biphenyl 19.481 19.640 -0.160
He Helium atom 0.057 0.208 -0.151
Ne Neon atom 0.239 0.381 -0.142
Ne Neon atom 0.239 0.381 -0.142
Be Beryllium atom 6.792 5.600 1.192
Be Beryllium atom 6.792 5.600 1.192
C10H8 Azulene 18.292 15.520 2.772
Na Sodium atom 27.816 24.110 3.706
MgO magnesium oxide 10.015 1.750 8.265
CaO Calcium monoxide 17.567 2.841 14.726
CaO Calcium monoxide 17.567 2.841 14.726