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

Comparison of polarizabilities for wB97X-D/aug-cc-pVTZ

species name calculated experimental difference
C4H8O2 Butanoic acid 8.600    
NaLi lithium sodium 35.521 39.999 -4.479
NaLi lithium sodium 35.546 39.999 -4.454
ClF3 Chlorine trifluoride 4.095 7.483 -3.388
SiH3Cl chlorosilane 6.298 9.113 -2.816
SiH3Cl chlorosilane 6.303 9.113 -2.811
CH3CHClCH2CH3 Butane, 2-chloro- 9.754 12.499 -2.746
ClF3 Chlorine trifluoride 4.757 7.483 -2.726
CH2ClCH2CH3 Propane, 1-chloro- 7.938 10.000 -2.061
CH2ClCH2CH3 Propane, 1-chloro- 8.055 10.000 -1.945
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.879 11.301 -1.421
C5H12O 1-Pentanol 10.336 11.581 -1.245
BeH2 beryllium dihydride 3.110 4.340 -1.230
C6H5Br bromobenzene 13.472 14.700 -1.228
CH2CHCHCH2 1,3-Butadiene 7.763 8.881 -1.117
(CH3)3CC(CH3)3 tetramethylbutane 14.543 15.610 -1.066
(CH3)3CC(CH3)3 tetramethylbutane 14.546 15.610 -1.063
TiCl4 Titanium tetrachloride 14.010 15.001 -0.991
C5H12 Propane, 2,2-dimethyl- 9.550 10.240 -0.690
C6H12 Cyclohexane 10.363 11.000 -0.637
CH2CHCHCH2 1,3-Butadiene 8.299 8.881 -0.582
HCCCl Chloroacetylene 5.494 6.070 -0.576
C6H12 Cyclohexane 10.438 11.000 -0.562
CS2 Carbon disulfide 8.193 8.749 -0.555
CS2 Carbon disulfide 8.200 8.749 -0.549
PF3 Phosphorus trifluoride 3.885 4.414 -0.529
C2H6O2S Dimethyl sulfone 7.883 8.401 -0.517
N2O4 Dinitrogen tetroxide 5.979 6.495 -0.516
N2O4 Dinitrogen tetroxide 5.982 6.495 -0.513
C14H10 Anthracene 26.191 26.700 -0.509
BCl3 Borane, trichloro- 8.192 8.700 -0.508
BCl3 Borane, trichloro- 8.193 8.700 -0.507
C6H15N triethylamine 12.904 13.380 -0.475
C5H10 Cyclopentane 8.716 9.170 -0.454
C6H10O cyclohexanone 10.621 11.061 -0.440
CH3CHBrCH3 i-propyl bromide 9.168 9.600 -0.432
CH3CH2CH2CN Butanenitrile 7.987 8.400 -0.413
C2H3Br vinyl bromide 7.189 7.590 -0.401
PCl3 Phosphorus trichloride 10.252 10.634 -0.382
PBr3 Phosphorus tribromide 14.005 14.380 -0.375
CH3CH2Cl Ethyl chloride 6.217 6.590 -0.373
C3H8O2 Methane, dimethoxy- 7.335 7.700 -0.365
CSe2 Carbon diselenide 10.907 11.269 -0.362
C5H8O Cyclopentanone 8.889 9.250 -0.360
CH3CH(NH2)CH3 2-Propanamine 7.419 7.769 -0.351
C10H16 adamantane 15.586 15.930 -0.344
BrCN Cyanogen bromide 5.485 5.824 -0.339
O3 Ozone 2.742 3.079 -0.337
BrCN Cyanogen bromide 5.488 5.824 -0.335
C2H4S Thiirane 6.580 6.910 -0.330
C2H3Cl Ethene, chloro- 6.082 6.410 -0.329
AsCl3 Arsenous trichloride 11.059 11.370 -0.311
C5H11N Piperidine 10.016 10.320 -0.303
C3H6 Cyclopropane 5.349 5.640 -0.291
C5H10O 3-Pentanone 9.641 9.930 -0.289
C3H6 Cyclopropane 5.351 5.640 -0.289
NH2CH2CH2CH3 1-Propanamine 7.414 7.700 -0.286
CH3COCH2CH3 2-Butanone 7.911 8.190 -0.280
CH2Cl2 Methylene chloride 6.380 6.659 -0.279
C5H10 2-Pentene, (E)- 9.563 9.839 -0.277
CH2Cl2 Methylene chloride 6.384 6.659 -0.276
CH3CH2CH2CH3 Butane 7.745 8.020 -0.274
CH3SCH3 Dimethyl sulfide 7.281 7.550 -0.269
CH3COCH2CH3 2-Butanone 7.925 8.190 -0.265
CH3SCH3 Dimethyl sulfide 7.289 7.550 -0.261
C5H11Cl Pentane, 1-chloro- 11.743 12.000 -0.257
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.244 6.499 -0.256
C4H10O Methyl propyl ether 8.605 8.860 -0.255
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.256 6.499 -0.243
C5H12 Pentane 9.639 9.879 -0.241
P4 Phosphorus tetramer 13.350 13.589 -0.239
C2H4O Ethylene oxide 4.195 4.431 -0.236
CH3CH2NH2 Ethylamine 5.639 5.870 -0.231
C2H4O Ethylene oxide 4.202 4.431 -0.229
C3H7NO dimethylformamide 7.582 7.809 -0.227
C6H5CHO benzaldehyde 12.578 12.800 -0.222
C5H11N Piperidine 10.099 10.320 -0.221
C5H12O Propane, 1-ethoxy- 10.464 10.680 -0.215
C6H5CHO benzaldehyde 12.587 12.800 -0.213
CH2CHCHO Acrolein 6.167 6.379 -0.212
CH3CH2COOH Propanoic Acid 6.750 6.960 -0.210
Si2H6 disilane 9.202 9.410 -0.207
CHOCH2CH2CH3 Butanal 7.979 8.180 -0.201
C6H5OCH3 Anisole 12.898 13.100 -0.201
C2H8N2 Ethylenediamine 7.002 7.200 -0.198
CH3CH2CH2CH3 Butane 7.823 8.020 -0.196
CH3CH(CH3)CH3 Isobutane 7.814 8.009 -0.196
C5H10O 2-Pentanone 9.743 9.930 -0.187
C5H10O 2-Pentanone 9.743 9.930 -0.187
CH3OCH3 Dimethyl ether 4.982 5.160 -0.178
C5H5N Pyridine 9.317 9.493 -0.176
CH3OCH3 Dimethyl ether 4.984 5.160 -0.176
CHCCH2CH3 1-Butyne 7.238 7.410 -0.172
CH3CH2OH Ethanol 4.941 5.112 -0.172
C3H7NO dimethylformamide 7.638 7.809 -0.171
C3H7NO dimethylformamide 7.638 7.809 -0.171
CH3CH2OH Ethanol 4.945 5.112 -0.168
CH3CH2CHO Propanal 6.185 6.350 -0.165
NO2 Nitrogen dioxide 2.748 2.910 -0.162
CH2CHCH2CH2CH3 1-pentene 9.488 9.650 -0.162
CH3CCH propyne 5.389 5.550 -0.161
NO2 Nitrogen dioxide 2.750 2.910 -0.160
C6H14 Hexane 11.473 11.630 -0.156
CH3CCH propyne 5.394 5.550 -0.156
CH2CO Ketene 4.244 4.400 -0.156
CH2CO Ketene 4.245 4.400 -0.154
GeCl4 Germanium Tetrachloride 12.337 12.490 -0.153
C6H12 hex-1-ene 11.498 11.650 -0.152
Cl2CS Thiophosgene 9.424 9.573 -0.149
CH3Br methyl bromide 5.461 5.610 -0.149
CH3Br methyl bromide 5.463 5.610 -0.147
C2N2 Cyanogen 4.869 5.015 -0.146
AsH3 Arsine 5.323 5.468 -0.145
N2O Nitrous oxide 2.855 2.998 -0.143
CHBr3 bromoform 11.698 11.840 -0.142
H2CO Formaldehyde 2.629 2.770 -0.141
H2CO Formaldehyde 2.629 2.770 -0.140
N2O Nitrous oxide 2.858 2.998 -0.140
CCl3CHO trichloroacetaldehyde 10.364 10.500 -0.137
CH3SOCH3 Dimethyl sulfoxide 7.835 7.969 -0.135
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.920 8.049 -0.130
C4H6O2 2,3-Butanedione 8.071 8.201 -0.129
CCl2O Phosgene 6.661 6.790 -0.129
SO2 Sulfur dioxide 3.754 3.882 -0.128
C3H8O2 Methane, dimethoxy- 7.572 7.700 -0.128
SO2 Sulfur dioxide 3.755 3.882 -0.128
CH2F2 Methane, difluoro- 2.634 2.761 -0.127
CH2F2 Methane, difluoro- 2.635 2.761 -0.126
CH3COOH Acetic acid 5.024 5.149 -0.126
C4H6O2 2,3-Butanedione 8.075 8.201 -0.126
C4H6O2 2,3-Butanedione 8.077 8.201 -0.123
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.279 8.401 -0.122
C2H6O2 1,2-Ethanediol 5.591 5.710 -0.119
C4H4O Furan 7.112 7.230 -0.118
B2H6 Diborane 4.998 5.115 -0.117
SeF6 Selenium hexafluoride 5.203 5.320 -0.116
C4H4O Furan 7.115 7.230 -0.115
C4H10O 2-Butanol, (.+/-.)- 8.456 8.570 -0.114
C4H8O2 1,4-Dioxane 8.319 8.430 -0.111
B2H6 Diborane 5.007 5.115 -0.108
CHFCl2 fluorodichloromethane 6.504 6.611 -0.107
CH3CH2SH ethanethiol 7.275 7.380 -0.104
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.777 7.880 -0.104
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.778 9.879 -0.101
CH3CH2SH ethanethiol 7.279 7.380 -0.100
H2Se Hydrogen selenide 4.670 4.770 -0.100
CH3CH2SH ethanethiol 7.281 7.380 -0.099
C2H5CN ethyl cyanide 6.142 6.240 -0.098
C2H5CN ethyl cyanide 6.145 6.240 -0.095
C3H4N2 1H-Pyrazole 7.136 7.230 -0.094
CH2Br2 dibromomethane 8.594 8.680 -0.086
CH3CCCH3 2-Butyne 7.396 7.480 -0.084
C2H4 Ethylene 4.105 4.188 -0.083
C2H4 Ethylene 4.106 4.188 -0.082
HCN Hydrogen cyanide 2.513 2.593 -0.080
SO3 Sulfur trioxide 4.218 4.297 -0.079
CH3COCH3 Acetone 6.190 6.270 -0.079
CH3COCH3 Acetone 6.191 6.270 -0.079
SO3 Sulfur trioxide 4.219 4.297 -0.078
C6H5F Fluorobenzene 10.122 10.200 -0.078
HCN Hydrogen cyanide 2.515 2.593 -0.078
CH2Br2 dibromomethane 8.603 8.680 -0.077
C4H10O 1-Butanol 8.492 8.570 -0.077
CH3COCH3 Acetone 6.195 6.270 -0.075
C3H7OC3H7 di-n-propyl ether 12.146 12.219 -0.073
NF3 Nitrogen trifluoride 2.737 2.810 -0.073
C4H10O Ethoxy ethane 8.657 8.730 -0.073
NF3 Nitrogen trifluoride 2.737 2.810 -0.072
H2O Water 1.429 1.501 -0.072
H2O Water 1.430 1.501 -0.072
CH3OH Methyl alcohol 3.142 3.210 -0.068
C4H10O Ethoxy ethane 8.661 8.730 -0.068
Cl2 Chlorine diatomic 4.544 4.610 -0.066
CH3OH Methyl alcohol 3.144 3.210 -0.065
C8H18 Octane 15.174 15.239 -0.065
CH2ClCHCl2 1,1,2-trichloroethane 10.195 10.260 -0.065
CHOCHCHCH3 2-Butenal 8.436 8.500 -0.064
SiH4 Silane 4.714 4.777 -0.063
C4H10O 1-Butanol 8.507 8.570 -0.063
C7H16 heptane 13.310 13.371 -0.061
C3H7ONO Propyl nitrite 8.443 8.500 -0.057
SiH4 Silane 4.722 4.777 -0.055
N2H4 Hydrazine 3.405 3.460 -0.055
CH3NO2 Methane, nitro- 4.745 4.800 -0.055
CHF3 Methane, trifluoro- 2.756 2.801 -0.045
CHF3 Methane, trifluoro- 2.756 2.801 -0.045
O2 Oxygen diatomic 1.518 1.562 -0.044
O2 Oxygen diatomic 1.518 1.562 -0.043
BF3 Borane, trifluoro- 2.379 2.420 -0.041
CH3Cl Methyl chloride 4.375 4.416 -0.041
CH3Cl Methyl chloride 4.376 4.416 -0.040
OCS Carbonyl sulfide 5.051 5.090 -0.039
C2H2 Acetylene 3.452 3.487 -0.034
OCS Carbonyl sulfide 5.056 5.090 -0.034
CH3OCHO methyl formate 5.017 5.050 -0.033
H2+ Hydrogen cation 0.438 0.469 -0.031
CH3COOCH3 methyl acetate 6.780 6.811 -0.030
C2H2 Acetylene 3.457 3.487 -0.030
HCOOC2H5 Ethyl formate 6.851 6.880 -0.030
CH2CHCH3 Propene 5.960 5.990 -0.030
CH2CHCHO Acrolein 6.351 6.379 -0.028
GeF4 Germanium tetrafluoride 4.022 4.050 -0.028
CH2CHCH2CH3 1-Butene 7.803 7.830 -0.027
CH2CHCHO Acrolein 6.353 6.379 -0.026
CH3CHCHCH3 2-Butene, (E)- 7.854 7.880 -0.026
HCOOH Formic acid 3.296 3.319 -0.023
GeF4 Germanium tetrafluoride 4.027 4.050 -0.023
HBr hydrogen bromide 3.594 3.616 -0.022
CH2CHCH3 Propene 5.968 5.990 -0.022
HCOOH Formic acid 3.298 3.319 -0.021
CF3CH2F 1,1,1,2-tetrafluoroethane 4.537 4.549 -0.013
CH3F Methyl fluoride 2.528 2.540 -0.012
CH3F Methyl fluoride 2.529 2.540 -0.010
O2 Oxygen diatomic 1.553 1.562 -0.009
C4H8O2 Ethyl acetate 8.612 8.620 -0.008
CO Carbon monoxide 1.945 1.953 -0.008
O2 Oxygen diatomic 1.554 1.562 -0.007
CH2FCl fluorochloromethane 4.505 4.509 -0.004
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.026 8.030 -0.004
C4H4O2 2-Oxetanone, 4-methylene- 7.997 8.000 -0.003
C2H6 Ethane 4.226 4.226 0.000
CH2CHCH2CH2CH3 1-pentene 9.651 9.650 0.001
CHONH2 formamide 4.081 4.080 0.001
CHONH2 formamide 4.082 4.080 0.002
NO Nitric oxide 1.704 1.698 0.006
CH2ClCH2OH 2-Chloroethanol 6.887 6.880 0.007
C3H7OH 1-Propanol 6.677 6.670 0.007
C6H5OH phenol 10.921 10.909 0.011
C2H6 Ethane 4.239 4.226 0.012
CH3CCl3 Ethane, 1,1,1-trichloro- 10.132 10.120 0.013
C10H8 naphthalene 17.415 17.400 0.015
NH3 Ammonia 2.119 2.103 0.016
F2SO Thionyl Fluoride 3.943 3.927 0.016
C2H6 Ethane 4.243 4.226 0.016
NH3 Ammonia 2.119 2.103 0.017
CO2 Carbon dioxide 2.526 2.507 0.018
CO2 Carbon dioxide 2.527 2.507 0.020
CH3CF3 Ethane, 1,1,1-trifluoro- 4.421 4.400 0.021
HF Hydrogen fluoride 0.822 0.800 0.022
CF4 Carbon tetrafluoride 2.847 2.824 0.022
HF Hydrogen fluoride 0.823 0.800 0.023
CF3Cl Methane, chlorotrifluoro- 4.677 4.650 0.027
CF3Cl Methane, chlorotrifluoro- 4.677 4.650 0.027
HD Deuterium hydride 0.818 0.791 0.028
H2S Hydrogen sulfide 3.661 3.631 0.030
H2S Hydrogen sulfide 3.661 3.631 0.030
H2 Hydrogen diatomic 0.818 0.787 0.031
C4H5N Pyrrole 7.972 7.940 0.032
C6H10 1-Hexyne 10.935 10.900 0.035
D2 Deuterium diatomic 0.818 0.783 0.035
C3H7OH 1-Propanol 6.709 6.670 0.039
HCOOH Formic acid 3.359 3.319 0.039
CH3CHCl2 Ethane, 1,1-dichloro- 8.201 8.161 0.041
CH4 Methane 2.490 2.448 0.042
CH4 Methane 2.491 2.448 0.043
CF3CHF2 pentafluoroethane 4.666 4.623 0.043
N2 Nitrogen diatomic 1.755 1.710 0.045
N2 Nitrogen diatomic 1.756 1.710 0.046
F2 Fluorine diatomic 1.209 1.160 0.048
C6H4O2 parabenzoquinone 11.278 11.229 0.049
F2 Fluorine diatomic 1.211 1.160 0.050
CH3CHOHCH3 Isopropyl alcohol 6.720 6.670 0.050
C3H7OC3H7 di-n-propyl ether 12.272 12.219 0.053
C2H5Br Ethyl bromide 7.334 7.280 0.053
C3H4N2 1H-Imidazole 7.144 7.090 0.054
SF6 Sulfur Hexafluoride 4.544 4.490 0.054
S Sulfur atom 2.955 2.900 0.055
SF6 Sulfur Hexafluoride 4.546 4.490 0.056
C2H5Br Ethyl bromide 7.345 7.280 0.065
SiF4 Silicon tetrafluoride 3.384 3.319 0.065
CH3NH2 methyl amine 3.821 3.754 0.067
CH3NH2 methyl amine 3.822 3.754 0.068
HCl Hydrogen chloride 2.583 2.515 0.069
C5H9N Propanenitrile, 2,2-dimethyl- 9.660 9.591 0.069
C3H8O3 1,2,3-Propanetriol 7.930 7.860 0.070
HCl Hydrogen chloride 2.585 2.515 0.070
CF3Br Bromotrifluoromethane 5.725 5.650 0.075
CH3CN Acetonitrile 4.355 4.280 0.076
CH3CN Acetonitrile 4.360 4.280 0.080
C4H4N2O2 Uracil 10.171 10.090 0.081
C3H6O3 1,3,5-Trioxane 7.116 7.020 0.096
C3H7ONO Propyl nitrite 8.598 8.500 0.098
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.249 8.150 0.099
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.102 8.000 0.101
C6H5CHCH2 Styrene 14.511 14.409 0.101
CH3CONH2 Acetamide 5.773 5.670 0.103
C3H8 Propane 6.025 5.921 0.104
C3H8 Propane 6.027 5.921 0.105
C4H5N (E)-2-Butenenitrile 8.309 8.201 0.109
SiCl4 Silane, tetrachloro- 11.381 11.269 0.112
C2F6 hexafluoroethane 4.800 4.668 0.133
C2H5F fluoroethane 4.299 4.164 0.135
CH3CH2CH2Br n-propyl bromide 9.211 9.070 0.141
C6H6 Benzene 10.112 9.959 0.153
C6H6 Benzene 10.115 9.959 0.156
FCN Cyanogen fluoride 2.711 2.550 0.161
As4 Arsenic tetramer 17.462 17.293 0.169
As4 Arsenic tetramer 17.474 17.293 0.181
CHF2Cl difluorochloromethane 4.621 4.440 0.181
CH3CHO Acetaldehyde 4.471 4.278 0.193
CF2Cl2 difluorodichloromethane 6.564 6.370 0.194
C3F8 perfluoropropane 6.719 6.525 0.195
CH3CHO Acetaldehyde 4.474 4.278 0.196
CH3NHCH3 Dimethylamine 5.648 5.447 0.200
CF2Cl2 difluorodichloromethane 6.574 6.370 0.204
C6H5CH3 toluene 12.068 11.861 0.207
CFCl3 Trichloromonofluoromethane 8.459 8.249 0.210
CH2CCl2 Ethene, 1,1-dichloro- 8.046 7.830 0.216
Br2 Bromine diatomic 6.661 6.431 0.230
Br2 Bromine diatomic 6.663 6.431 0.232
CHCl3 Chloroform 8.380 8.129 0.251
CHCl3 Chloroform 8.380 8.129 0.251
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 18.139 17.886 0.253
CH3SH Methanethiol 5.442 5.186 0.256
CH3SH Methanethiol 5.445 5.186 0.258
PF5 Phosphorus pentafluoride 3.914 3.650 0.264
PF5 Phosphorus pentafluoride 3.919 3.650 0.269
C6H5NH2 aniline 11.851 11.581 0.270
BBr3 Boron tribromide 11.631 11.351 0.280
CCl4 Carbon tetrachloride 10.291 10.002 0.289
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.304 8.000 0.303
CCl4 Carbon tetrachloride 10.314 10.002 0.312
PH3 Phosphine 4.552 4.237 0.316
PH3 Phosphine 4.557 4.237 0.321
CH2CCH2 allene 6.020 5.690 0.330
CH2CCH2 allene 6.022 5.690 0.332
C4H4S Thiophene 9.375 9.010 0.366
C3H5Cl 1-Propene, 3-chloro- 7.789 7.400 0.389
CH3COCH3 Acetone 6.663 6.270 0.393
C4H2 Diacetylene 7.216 6.811 0.405
C6H5Cl chlorobenzene 12.286 11.861 0.426
CHClCCl2 Trichloroethylene 10.176 9.751 0.426
C6H5NO2 Nitrobenzene 12.689 12.259 0.429
GeH4 Germane 5.202 4.770 0.432
GeH4 Germane 5.204 4.770 0.434
N(CH3)3 Trimethylamine 7.539 7.076 0.463
C5H8 Spiropentane 8.523 8.049 0.474
C2H5SC2H5 Diethyl sulfide 11.055 10.549 0.506
C3H2N2 Malononitrile 6.298 5.790 0.508
CO Carbon monoxide 2.463 1.953 0.510
C3F6 hexafluoropropene 6.394 5.838 0.556
C6H5CN phenyl cyanide 12.616 11.981 0.635
C5H12 Butane, 2-methyl- 9.554 8.770 0.784
C6H4Cl2 1,3-dichlorobenzene 14.532 13.729 0.803
C6F6 hexafluorobenzene 10.587 9.580 1.007
B3N3H6 borazine 9.134 8.000 1.134
C12H10 biphenyl 20.869 19.640 1.228
N2 Nitrogen diatomic 3.113 1.710 1.403
C10H8 Azulene 19.186 15.520 3.666
C10H8 Azulene 19.188 15.520 3.668
MgO magnesium oxide 8.552 1.750 6.802