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

Comparison of polarizabilities for TPSSh/6-31G*

species name calculated experimental difference
C4H8O2 Butanoic acid 7.177    
C60 Buckminsterfullerene 70.410 79.000 -8.590
NaLi lithium sodium 34.593 39.999 -5.406
SiH3Cl chlorosilane 4.437 9.113 -4.677
SiH3Cl chlorosilane 4.437 9.113 -4.677
CH3CHClCH2CH3 Butane, 2-chloro- 7.915 12.499 -4.584
ClF3 Chlorine trifluoride 3.100 7.483 -4.383
C16H10 Pyrene 25.540 29.720 -4.180
ClF3 Chlorine trifluoride 3.612 7.483 -3.872
C6H5Br bromobenzene 10.928 14.700 -3.772
CH2ClCH2CH3 Propane, 1-chloro- 6.250 10.000 -3.750
CH2ClCH2CH3 Propane, 1-chloro- 6.324 10.000 -3.676
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.238 17.886 -3.648
C14H10 Anthracene 23.145 26.700 -3.555
TiCl4 Titanium tetrachloride 11.533 15.001 -3.468
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.968 11.301 -3.332
PBr3 Phosphorus tribromide 11.165 14.380 -3.215
(CH3)3CC(CH3)3 tetramethylbutane 12.631 15.610 -2.979
CSe2 Carbon diselenide 8.338 11.269 -2.932
PCl3 Phosphorus trichloride 7.703 10.634 -2.930
C14H10 Phenanthrene 21.884 24.779 -2.896
C5H12O 1-Pentanol 8.742 11.581 -2.838
SiCl4 Silane, tetrachloro- 8.446 11.269 -2.823
CHBr3 bromoform 9.030 11.840 -2.810
GeCl4 Germanium Tetrachloride 9.690 12.490 -2.800
AsCl3 Arsenous trichloride 8.623 11.370 -2.747
CH2ClCHCl2 1,1,2-trichloroethane 7.554 10.260 -2.706
BCl3 Borane, trichloro- 6.016 8.700 -2.684
BCl3 Borane, trichloro- 6.018 8.700 -2.682
C10H22 Decane 16.462 19.100 -2.638
C10H8 naphthalene 14.782 17.400 -2.618
C9H20 Nonane 14.793 17.370 -2.578
CS2 Carbon disulfide 6.214 8.749 -2.535
CS2 Carbon disulfide 6.215 8.749 -2.534
CCl3CHO trichloroacetaldehyde 7.990 10.500 -2.510
CCl4 Carbon tetrachloride 7.508 10.002 -2.495
CCl4 Carbon tetrachloride 7.512 10.002 -2.490
CH3CCl3 Ethane, 1,1,1-trichloro- 7.645 10.120 -2.475
As4 Arsenic tetramer 14.839 17.293 -2.454
C6H5OCH3 Anisole 10.716 13.100 -2.383
C5H11Cl Pentane, 1-chloro- 9.630 12.000 -2.370
HCCCl Chloroacetylene 3.734 6.070 -2.336
CH2CHCHCH2 1,3-Butadiene 6.593 8.881 -2.287
CH2Cl2 Methylene chloride 4.380 6.659 -2.279
CH2Cl2 Methylene chloride 4.383 6.659 -2.276
C6H5CHCH2 Styrene 12.143 14.409 -2.267
CH2Br2 dibromomethane 6.422 8.680 -2.258
C6H5CHO benzaldehyde 10.542 12.800 -2.258
CH3CHBrCH3 i-propyl bromide 7.342 9.600 -2.258
C6H5CHO benzaldehyde 10.543 12.800 -2.258
BBr3 Boron tribromide 9.124 11.351 -2.227
CHCl3 Chloroform 5.917 8.129 -2.212
CHCl3 Chloroform 5.921 8.129 -2.208
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.196 8.401 -2.204
C2H3Br vinyl bromide 5.389 7.590 -2.201
CHClCCl2 Trichloroethylene 7.560 9.751 -2.190
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.843 8.030 -2.187
CFCl3 Trichloromonofluoromethane 6.102 8.249 -2.147
Si2H6 disilane 7.264 9.410 -2.145
C5H12 Propane, 2,2-dimethyl- 8.107 10.240 -2.133
C8H18 Octane 13.137 15.239 -2.102
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.052 8.150 -2.098
C6H4Cl2 1,3-dichlorobenzene 11.656 13.729 -2.073
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.932 8.000 -2.069
CH3CHCl2 Ethane, 1,1-dichloro- 6.107 8.161 -2.054
BeH2 beryllium dihydride 2.303 4.340 -2.038
C6H5OH phenol 8.874 10.909 -2.035
CHFCl2 fluorodichloromethane 4.581 6.611 -2.030
C2H3Cl Ethene, chloro- 4.387 6.410 -2.023
C6H5Cl chlorobenzene 9.843 11.861 -2.018
C6H12 hex-1-ene 9.652 11.650 -1.999
C6H12 hex-1-ene 9.653 11.650 -1.997
C6H5NH2 aniline 9.590 11.581 -1.991
C6H5F Fluorobenzene 8.238 10.200 -1.962
C6H12 Cyclohexane 9.043 11.000 -1.957
C5H5N Pyridine 7.538 9.493 -1.955
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.941 9.879 -1.938
CH2CCl2 Ethene, 1,1-dichloro- 5.899 7.830 -1.931
Cl2 Chlorine diatomic 2.692 4.610 -1.918
CCl2O Phosgene 4.876 6.790 -1.914
CH3CH2Cl Ethyl chloride 4.677 6.590 -1.912
C6H10 1-Hexyne 8.991 10.900 -1.909
CH3SCH3 Dimethyl sulfide 5.655 7.550 -1.895
C7H16 heptane 11.482 13.371 -1.889
C6H5CH3 toluene 9.985 11.861 -1.875
C4H5N Pyrrole 6.088 7.940 -1.851
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.150 8.000 -1.850
C2H6O2S Dimethyl sulfone 6.558 8.401 -1.843
C6H12 Cyclohexane 9.171 11.000 -1.829
C6H6 Benzene 8.132 9.959 -1.827
C6H6 Benzene 8.132 9.959 -1.827
C2H4S Thiirane 5.083 6.910 -1.827
C3H7OC3H7 di-n-propyl ether 10.393 12.219 -1.826
CH3CH2SH ethanethiol 5.570 7.380 -1.810
CH3CH2SH ethanethiol 5.570 7.380 -1.810
C5H12O Propane, 1-ethoxy- 8.881 10.680 -1.799
C5H10 2-Pentene, (E)- 8.051 9.839 -1.789
C6H14 Hexane 9.843 11.630 -1.787
C6H10O cyclohexanone 9.274 11.061 -1.787
C10H16 adamantane 14.148 15.930 -1.781
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.721 6.499 -1.779
C6H4O2 parabenzoquinone 9.459 11.229 -1.770
CH3CH2SH ethanethiol 5.610 7.380 -1.770
CH2CHCH2CH2CH3 1-pentene 7.893 9.650 -1.757
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.744 6.499 -1.756
P Phosphorus atom 1.882 3.630 -1.748
C4H4N2O2 Uracil 8.350 10.090 -1.740
CHCCH2CH3 1-Butyne 5.674 7.410 -1.736
C5H10O 3-Pentanone 8.200 9.930 -1.729
CH3CH(NH2)CH3 2-Propanamine 6.048 7.769 -1.721
Br2 Bromine diatomic 4.713 6.431 -1.718
C2H8N2 Ethylenediamine 5.484 7.200 -1.716
C3H7OC3H7 di-n-propyl ether 10.504 12.219 -1.715
CH3CH2CH2Br n-propyl bromide 7.359 9.070 -1.711
CH3CH2CH2CN Butanenitrile 6.692 8.400 -1.708
P4 Phosphorus tetramer 11.881 13.589 -1.707
C3H8O2 Methane, dimethoxy- 5.995 7.700 -1.704
C4H4O Furan 5.533 7.230 -1.697
C4H4O Furan 5.533 7.230 -1.697
CH2ClCH2OH 2-Chloroethanol 5.184 6.880 -1.697
C3H4N2 1H-Pyrazole 5.536 7.230 -1.694
CF2Cl2 difluorodichloromethane 4.682 6.370 -1.689
CF2Cl2 difluorodichloromethane 4.684 6.370 -1.686
C5H10O 2-Pentanone 8.250 9.930 -1.680
H2Se Hydrogen selenide 3.097 4.770 -1.673
C5H11N Piperidine 8.649 10.320 -1.671
C5H12 Pentane 8.211 9.879 -1.668
NH2CH2CH2CH3 1-Propanamine 6.044 7.700 -1.655
NH2CH2CH2CH3 1-Propanamine 6.045 7.700 -1.655
C4H10O Methyl propyl ether 7.207 8.860 -1.653
CH2CHCH2CH2CH3 1-pentene 7.997 9.650 -1.653
BrCN Cyanogen bromide 4.172 5.824 -1.652
CH3Br methyl bromide 3.959 5.610 -1.651
C5H10 Cyclopentane 7.540 9.170 -1.630
C5H11N Piperidine 8.701 10.320 -1.618
CH3SOCH3 Dimethyl sulfoxide 6.357 7.969 -1.613
C5H8O Cyclopentanone 7.639 9.250 -1.611
C12H10 biphenyl 18.031 19.640 -1.609
C2H5Br Ethyl bromide 5.674 7.280 -1.606
C6H5NO2 Nitrobenzene 10.663 12.259 -1.596
C4H4S Thiophene 7.446 9.010 -1.563
C3H7NO dimethylformamide 6.249 7.809 -1.561
N2O4 Dinitrogen tetroxide 4.937 6.495 -1.558
CH3COCH2CH3 2-Butanone 6.633 8.190 -1.557
N2O4 Dinitrogen tetroxide 4.938 6.495 -1.557
C3H4N2 1H-Imidazole 5.540 7.090 -1.550
C3H4N2 1H-Imidazole 5.540 7.090 -1.550
CH3CCH propyne 4.007 5.550 -1.543
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.351 7.880 -1.530
C3H8O2 Methane, dimethoxy- 6.186 7.700 -1.513
C3H5Cl 1-Propene, 3-chloro- 5.894 7.400 -1.506
CH2CHCHO Acrolein 4.876 6.379 -1.503
CHOCH2CH2CH3 Butanal 6.684 8.180 -1.496
CHOCHCHCH3 2-Butenal 7.005 8.500 -1.495
C4H10O 2-Butanol, (.+/-.)- 7.077 8.570 -1.493
CH3CCCH3 2-Butyne 5.991 7.480 -1.489
CH2CHCH2CH3 1-Butene 6.344 7.830 -1.486
CH2CHCH2CH3 1-Butene 6.344 7.830 -1.486
SiH4 Silane 3.295 4.777 -1.482
C4H6O2 2,3-Butanedione 6.722 8.201 -1.479
C4H6O2 2,3-Butanedione 6.722 8.201 -1.479
C4H6O2 2,3-Butanedione 6.722 8.201 -1.478
AsH3 Arsine 3.990 5.468 -1.478
C3H7NO dimethylformamide 6.333 7.809 -1.476
SiH4 Silane 3.302 4.777 -1.476
SiH4 Silane 3.302 4.777 -1.476
C3H7NO dimethylformamide 6.334 7.809 -1.476
CH3CH2CH2CH3 Butane 6.550 8.020 -1.470
C2H5SC2H5 Diethyl sulfide 9.082 10.549 -1.467
H2S Hydrogen sulfide 2.166 3.631 -1.465
C4H2 Diacetylene 5.346 6.811 -1.464
H2S Hydrogen sulfide 2.167 3.631 -1.464
C4H10O Ethoxy ethane 7.269 8.730 -1.460
C4H10O Ethoxy ethane 7.269 8.730 -1.460
C4H10O 1-Butanol 7.123 8.570 -1.446
CH3CH(CH3)CH3 Isobutane 6.568 8.009 -1.441
CH3Cl Methyl chloride 2.986 4.416 -1.430
CH3Cl Methyl chloride 2.987 4.416 -1.429
CH3CH2CH2CH3 Butane 6.601 8.020 -1.419
CH3CH2CH2CH3 Butane 6.601 8.020 -1.419
C3H8O3 1,2,3-Propanetriol 6.442 7.860 -1.418
C4H4O2 2-Oxetanone, 4-methylene- 6.588 8.000 -1.413
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.640 8.049 -1.410
OCS Carbonyl sulfide 3.681 5.090 -1.409
OCS Carbonyl sulfide 3.681 5.090 -1.409
CH3CH2NH2 Ethylamine 4.472 5.870 -1.398
PF3 Phosphorus trifluoride 3.022 4.414 -1.393
HBr hydrogen bromide 2.226 3.616 -1.390
C5H9N Propanenitrile, 2,2-dimethyl- 8.206 9.591 -1.385
C4H8O2 Ethyl acetate 7.242 8.620 -1.378
CF3Br Bromotrifluoromethane 4.276 5.650 -1.375
CH3CHCHCH3 2-Butene, (E)- 6.506 7.880 -1.374
CH2FCl fluorochloromethane 3.153 4.509 -1.357
CH2CHCHO Acrolein 5.024 6.379 -1.355
CH2CHCHO Acrolein 5.024 6.379 -1.355
CH2CO Ketene 3.058 4.400 -1.342
CH2CO Ketene 3.058 4.400 -1.342
CF3Cl Methane, chlorotrifluoro- 3.309 4.650 -1.341
CF3Cl Methane, chlorotrifluoro- 3.310 4.650 -1.340
C2H2 Acetylene 2.165 3.487 -1.322
C2H2 Acetylene 2.165 3.487 -1.322
C4H8O2 1,4-Dioxane 7.124 8.430 -1.307
C3H7ONO Propyl nitrite 7.199 8.500 -1.301
CH2CHCH3 Propene 4.691 5.990 -1.299
CH2CHCH3 Propene 4.691 5.990 -1.299
C2H6O2 1,2-Ethanediol 4.419 5.710 -1.291
C3F8 perfluoropropane 5.248 6.525 -1.277
CH3SH Methanethiol 3.912 5.186 -1.274
CH3SH Methanethiol 3.912 5.186 -1.274
CH3SH Methanethiol 3.915 5.186 -1.272
CH3CH2CHO Propanal 5.084 6.350 -1.266
CH3CH2CHO Propanal 5.084 6.350 -1.266
HCl Hydrogen chloride 1.254 2.515 -1.260
HCl Hydrogen chloride 1.256 2.515 -1.259
C4H5N (E)-2-Butenenitrile 6.961 8.201 -1.240
HCOOC2H5 Ethyl formate 5.646 6.880 -1.234
CH3COOCH3 methyl acetate 5.579 6.811 -1.231
C2H4 Ethylene 2.965 4.188 -1.223
C2H4 Ethylene 2.965 4.188 -1.222
C3H6 Cyclopropane 4.421 5.640 -1.219
C3H6 Cyclopropane 4.422 5.640 -1.218
C3H7ONO Propyl nitrite 7.284 8.500 -1.216
PH3 Phosphine 3.039 4.237 -1.198
PH3 Phosphine 3.041 4.237 -1.195
C2H5CN ethyl cyanide 5.049 6.240 -1.191
CH3OCH3 Dimethyl ether 3.972 5.160 -1.188
CH3OCH3 Dimethyl ether 3.972 5.160 -1.188
CH3COCH3 Acetone 5.087 6.270 -1.183
CH3COCH3 Acetone 5.088 6.270 -1.182
CH3CONH2 Acetamide 4.488 5.670 -1.182
CHF2Cl difluorochloromethane 3.262 4.440 -1.177
CH3COOH Acetic acid 3.979 5.149 -1.170
N2H4 Hydrazine 2.290 3.460 -1.170
C3H7OH 1-Propanol 5.509 6.670 -1.161
CH3CH2OH Ethanol 3.955 5.112 -1.157
CH3CH2OH Ethanol 3.956 5.112 -1.156
C3H6O3 1,3,5-Trioxane 5.867 7.020 -1.153
C3H6O3 1,3,5-Trioxane 5.868 7.020 -1.152
C3H7OH 1-Propanol 5.521 6.670 -1.149
CH2CCH2 allene 4.543 5.690 -1.147
CH2CCH2 allene 4.543 5.690 -1.147
CH3CHOHCH3 Isopropyl alcohol 5.524 6.670 -1.146
SeF6 Selenium hexafluoride 4.204 5.320 -1.116
O3 Ozone 1.963 3.079 -1.116
O3 Ozone 1.963 3.079 -1.116
CHONH2 formamide 2.984 4.080 -1.096
CHONH2 formamide 2.984 4.080 -1.095
C2N2 Cyanogen 3.933 5.015 -1.081
CH3NO2 Methane, nitro- 3.736 4.800 -1.063
CH3NO2 Methane, nitro- 3.737 4.800 -1.063
CH3OCHO methyl formate 3.990 5.050 -1.060
CF3CHF2 pentafluoroethane 3.595 4.623 -1.028
C2F6 hexafluoroethane 3.646 4.668 -1.022
C2H4O Ethylene oxide 3.412 4.431 -1.018
C2H4O Ethylene oxide 3.414 4.431 -1.017
CF3CH2F 1,1,1,2-tetrafluoroethane 3.548 4.549 -1.001
SO2 Sulfur dioxide 2.903 3.882 -0.980
SO2 Sulfur dioxide 2.903 3.882 -0.980
B2H6 Diborane 4.151 5.115 -0.964
B2H6 Diborane 4.153 5.115 -0.962
B2H6 Diborane 4.153 5.115 -0.962
N(CH3)3 Trimethylamine 6.115 7.076 -0.961
CH3NHCH3 Dimethylamine 4.496 5.447 -0.951
CH3COCH3 Acetone 5.352 6.270 -0.918
C3H8 Propane 5.007 5.921 -0.914
C3H8 Propane 5.007 5.921 -0.914
C3H8 Propane 5.008 5.921 -0.914
CH3CF3 Ethane, 1,1,1-trifluoro- 3.487 4.400 -0.913
NO2 Nitrogen dioxide 2.002 2.910 -0.908
NO2 Nitrogen dioxide 2.002 2.910 -0.908
CH3NH2 methyl amine 2.857 3.754 -0.897
CH3NH2 methyl amine 2.858 3.754 -0.896
SO3 Sulfur trioxide 3.418 4.297 -0.879
SO3 Sulfur trioxide 3.419 4.297 -0.878
HCOOH Formic acid 2.449 3.319 -0.870
HCOOH Formic acid 2.450 3.319 -0.869
SF6 Sulfur Hexafluoride 3.624 4.490 -0.866
C2H6 Ethane 3.361 4.226 -0.865
CH3OH Methyl alcohol 2.354 3.210 -0.856
NH3 Ammonia 1.247 2.103 -0.856
NH3 Ammonia 1.247 2.103 -0.856
CH3OH Methyl alcohol 2.354 3.210 -0.855
F2SO Thionyl Fluoride 3.076 3.927 -0.851
N2O Nitrous oxide 2.151 2.998 -0.847
N2O Nitrous oxide 2.151 2.998 -0.847
CH3CN Acetonitrile 3.445 4.280 -0.835
CH3CN Acetonitrile 3.445 4.280 -0.834
HCN Hydrogen cyanide 1.765 2.593 -0.829
HCN Hydrogen cyanide 1.765 2.593 -0.829
HCOOH Formic acid 2.505 3.319 -0.815
H2CO Formaldehyde 1.958 2.770 -0.811
H2CO Formaldehyde 1.959 2.770 -0.811
C2H6 Ethane 3.432 4.226 -0.794
C2H6 Ethane 3.432 4.226 -0.794
C2H6 Ethane 3.432 4.226 -0.794
CH2F2 Methane, difluoro- 1.969 2.761 -0.791
CH2F2 Methane, difluoro- 1.969 2.761 -0.791
CHF3 Methane, trifluoro- 2.016 2.801 -0.785
CHF3 Methane, trifluoro- 2.017 2.801 -0.784
NF3 Nitrogen trifluoride 2.039 2.810 -0.771
NF3 Nitrogen trifluoride 2.039 2.810 -0.771
CF4 Carbon tetrafluoride 2.057 2.824 -0.767
GeF4 Germanium tetrafluoride 3.290 4.050 -0.760
GeF4 Germanium tetrafluoride 3.292 4.050 -0.758
SiF4 Silicon tetrafluoride 2.573 3.319 -0.746
C3F6 hexafluoropropene 5.095 5.838 -0.743
C5H8 Spiropentane 7.322 8.049 -0.727
H2O Water 0.781 1.501 -0.720
H2O Water 0.781 1.501 -0.720
CH3CHO Acetaldehyde 3.564 4.278 -0.714
CH3CHO Acetaldehyde 3.564 4.278 -0.714
BF3 Borane, trifluoro- 1.725 2.420 -0.695
C2H5F fluoroethane 3.483 4.164 -0.681
C3H2N2 Malononitrile 5.115 5.790 -0.674
C5H12 Butane, 2-methyl- 8.131 8.770 -0.639
CO2 Carbon dioxide 1.876 2.507 -0.631
CO2 Carbon dioxide 1.876 2.507 -0.631
CH3F Methyl fluoride 1.916 2.540 -0.624
CH3F Methyl fluoride 1.916 2.540 -0.624
CH3F Methyl fluoride 1.916 2.540 -0.623
PF5 Phosphorus pentafluoride 3.033 3.650 -0.617
PF5 Phosphorus pentafluoride 3.034 3.650 -0.615
GeH4 Germane 4.169 4.770 -0.601
GeH4 Germane 4.169 4.770 -0.601
GeH4 Germane 4.169 4.770 -0.601
CH4 Methane 1.849 2.448 -0.599
CH4 Methane 1.849 2.448 -0.599
CH4 Methane 1.849 2.448 -0.599
O2 Oxygen diatomic 0.978 1.562 -0.584
C6F6 hexafluorobenzene 9.011 9.580 -0.569
NO Nitric oxide 1.140 1.698 -0.558
NO Nitric oxide 1.140 1.698 -0.558
FCN Cyanogen fluoride 1.998 2.550 -0.552
CO Carbon monoxide 1.427 1.953 -0.526
O2 Oxygen diatomic 1.045 1.562 -0.517
O2 Oxygen diatomic 1.045 1.562 -0.516
N2 Nitrogen diatomic 1.280 1.710 -0.430
N2 Nitrogen diatomic 1.280 1.710 -0.430
N2 Nitrogen diatomic 1.280 1.710 -0.430
B3N3H6 borazine 7.607 8.000 -0.393
HF Hydrogen fluoride 0.427 0.800 -0.373
F2 Fluorine diatomic 0.787 1.160 -0.373
CO Carbon monoxide 1.610 1.953 -0.343
N2 Nitrogen diatomic 1.611 1.710 -0.099
C10H8 Azulene 16.164 15.520 0.644
MgO magnesium oxide 7.637 1.750 5.887
CaO Calcium monoxide 12.701 2.841 9.860