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

Comparison of polarizabilities for B97D3/6-31+G**

species name calculated experimental difference
C4H8O2 Butanoic acid 8.517    
NaLi lithium sodium 35.291 39.999 -4.708
NaLi lithium sodium 35.350 39.999 -4.650
N2 Nitrogen diatomic -2.231 1.710 -3.941
SiH3Cl chlorosilane 5.195 9.113 -3.918
SiH3Cl chlorosilane 5.200 9.113 -3.914
ClF3 Chlorine trifluoride 4.110 7.483 -3.373
CH3CHClCH2CH3 Butane, 2-chloro- 9.308 12.499 -3.191
ClF3 Chlorine trifluoride 4.644 7.483 -2.839
CH2ClCH2CH3 Propane, 1-chloro- 7.341 10.000 -2.659
CH2ClCH2CH3 Propane, 1-chloro- 7.405 10.000 -2.595
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.274 11.301 -2.027
CSe2 Carbon diselenide 9.350 11.269 -1.919
CS2 Carbon disulfide 6.965 8.749 -1.784
CS2 Carbon disulfide 6.965 8.749 -1.784
BeH2 beryllium dihydride 2.633 4.340 -1.708
BCl3 Borane, trichloro- 7.088 8.700 -1.612
BCl3 Borane, trichloro- 7.091 8.700 -1.609
C5H12O 1-Pentanol 10.026 11.581 -1.555
PCl3 Phosphorus trichloride 9.155 10.634 -1.479
HCCCl Chloroacetylene 4.623 6.070 -1.446
P Phosphorus atom 2.191 3.630 -1.439
C6H5Br bromobenzene 13.262 14.700 -1.438
TiCl4 Titanium tetrachloride 13.590 15.001 -1.411
Cl2 Chlorine diatomic 3.221 4.610 -1.389
CH2Cl2 Methylene chloride 5.341 6.659 -1.318
CH2Cl2 Methylene chloride 5.343 6.659 -1.317
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 16.597 17.886 -1.289
SiCl4 Silane, tetrachloro- 10.028 11.269 -1.242
PBr3 Phosphorus tribromide 13.144 14.380 -1.235
H2Se Hydrogen selenide 3.576 4.770 -1.194
AsH3 Arsine 4.290 5.468 -1.178
GeCl4 Germanium Tetrachloride 11.332 12.490 -1.158
CH2CHCHCH2 1,3-Butadiene 7.728 8.881 -1.152
Cl2CS Thiophosgene 8.427 9.573 -1.146
Si2H6 disilane 8.318 9.410 -1.092
CH3CH2Cl Ethyl chloride 5.529 6.590 -1.061
CH2ClCHCl2 1,1,2-trichloroethane 9.230 10.260 -1.030
HBr hydrogen bromide 2.590 3.616 -1.026
CHBr3 bromoform 10.814 11.840 -1.026
Br2 Bromine diatomic 5.417 6.431 -1.014
Br2 Bromine diatomic 5.417 6.431 -1.014
CH2Br2 dibromomethane 7.667 8.680 -1.013
CH2Br2 dibromomethane 7.667 8.680 -1.013
C2H3Br vinyl bromide 6.593 7.590 -0.997
CH3Br methyl bromide 4.616 5.610 -0.994
CH3Br methyl bromide 4.619 5.610 -0.991
SiH4 Silane 3.788 4.777 -0.989
SiH4 Silane 3.795 4.777 -0.983
(CH3)3CC(CH3)3 tetramethylbutane 14.636 15.610 -0.974
(CH3)3CC(CH3)3 tetramethylbutane 14.639 15.610 -0.971
H2S Hydrogen sulfide 2.660 3.631 -0.970
H2S Hydrogen sulfide 2.662 3.631 -0.969
C2H3Cl Ethene, chloro- 5.442 6.410 -0.968
C2H4S Thiirane 5.968 6.910 -0.942
CHFCl2 fluorodichloromethane 5.675 6.611 -0.935
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.097 8.030 -0.933
HCl Hydrogen chloride 1.589 2.515 -0.926
HCl Hydrogen chloride 1.589 2.515 -0.926
CH3Cl Methyl chloride 3.499 4.416 -0.917
CH3Cl Methyl chloride 3.499 4.416 -0.917
BrCN Cyanogen bromide 4.913 5.824 -0.911
BrCN Cyanogen bromide 4.913 5.824 -0.911
CH3SCH3 Dimethyl sulfide 6.658 7.550 -0.892
CH3SCH3 Dimethyl sulfide 6.661 7.550 -0.890
CCl2O Phosgene 5.932 6.790 -0.858
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.312 8.150 -0.839
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.168 8.000 -0.832
C5H11Cl Pentane, 1-chloro- 11.168 12.000 -0.832
CH3CHBrCH3 i-propyl bromide 8.771 9.600 -0.829
OCS Carbonyl sulfide 4.275 5.090 -0.815
OCS Carbonyl sulfide 4.277 5.090 -0.813
CHCl3 Chloroform 7.349 8.129 -0.780
CHCl3 Chloroform 7.350 8.129 -0.780
CH3CH2SH ethanethiol 6.615 7.380 -0.764
CH3CCl3 Ethane, 1,1,1-trichloro- 9.384 10.120 -0.736
CH3CHCl2 Ethane, 1,1-dichloro- 7.427 8.161 -0.733
C6H12 Cyclohexane 10.269 11.000 -0.731
C5H12 Propane, 2,2-dimethyl- 9.509 10.240 -0.730
P4 Phosphorus tetramer 12.876 13.589 -0.713
PH3 Phosphine 3.530 4.237 -0.707
PH3 Phosphine 3.532 4.237 -0.705
CCl4 Carbon tetrachloride 9.303 10.002 -0.699
CCl4 Carbon tetrachloride 9.308 10.002 -0.695
CFCl3 Trichloromonofluoromethane 7.557 8.249 -0.692
CH2FCl fluorochloromethane 3.821 4.509 -0.689
CHClCCl2 Trichloroethylene 9.070 9.751 -0.681
As4 Arsenic tetramer 16.614 17.293 -0.679
As4 Arsenic tetramer 16.623 17.293 -0.670
CH2CCl2 Ethene, 1,1-dichloro- 7.178 7.830 -0.652
PF3 Phosphorus trifluoride 3.769 4.414 -0.645
BBr3 Boron tribromide 10.707 11.351 -0.643
CH3CH2SH ethanethiol 6.737 7.380 -0.643
CH3CCH propyne 4.921 5.550 -0.629
CH3CH2CH2CN Butanenitrile 7.772 8.400 -0.628
CH3CCH propyne 4.922 5.550 -0.628
CH2CHCHCH2 1,3-Butadiene 8.259 8.881 -0.622
CCl3CHO trichloroacetaldehyde 9.889 10.500 -0.612
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.391 8.000 -0.609
C6H12 Cyclohexane 10.419 11.000 -0.581
C2H2 Acetylene 2.915 3.487 -0.571
C2H2 Acetylene 2.915 3.487 -0.571
C4H10O Methyl propyl ether 8.313 8.860 -0.547
C3H8O2 Methane, dimethoxy- 7.155 7.700 -0.545
CH3CH(NH2)CH3 2-Propanamine 7.227 7.769 -0.542
O3 Ozone 2.538 3.079 -0.542
C2H5Br Ethyl bromide 6.744 7.280 -0.536
C2H5Br Ethyl bromide 6.745 7.280 -0.536
CF2Cl2 difluorodichloromethane 5.836 6.370 -0.534
CH3SH Methanethiol 4.652 5.186 -0.534
CF2Cl2 difluorodichloromethane 5.837 6.370 -0.533
CH3SH Methanethiol 4.654 5.186 -0.533
CH3CH2CH2CH3 Butane 7.487 8.020 -0.533
C5H10 Cyclopentane 8.641 9.170 -0.529
NH2CH2CH2CH3 1-Propanamine 7.176 7.700 -0.524
CHCCH2CH3 1-Butyne 6.888 7.410 -0.522
C5H12 Pentane 9.360 9.879 -0.519
CH2CO Ketene 3.882 4.400 -0.518
CH2CO Ketene 3.883 4.400 -0.517
CH3CH2OH Ethanol 4.609 5.112 -0.504
CH3CH2OH Ethanol 4.610 5.112 -0.502
CH3OCH3 Dimethyl ether 4.660 5.160 -0.499
CH3OCH3 Dimethyl ether 4.661 5.160 -0.498
C3H6 Cyclopropane 5.147 5.640 -0.493
C3H6 Cyclopropane 5.148 5.640 -0.492
CH3CH2CH2CH3 Butane 7.532 8.020 -0.487
C2H6O2 1,2-Ethanediol 5.224 5.710 -0.486
C5H12O Propane, 1-ethoxy- 10.195 10.680 -0.485
CH3CH2NH2 Ethylamine 5.398 5.870 -0.471
C5H10 2-Pentene, (E)- 9.370 9.839 -0.470
N2H4 Hydrazine 2.992 3.460 -0.468
C2H4O Ethylene oxide 3.968 4.431 -0.463
C2H4O Ethylene oxide 3.970 4.431 -0.461
C2H4 Ethylene 3.729 4.188 -0.459
C2H4 Ethylene 3.729 4.188 -0.458
CH3CCCH3 2-Butyne 7.029 7.480 -0.451
C3H8O2 Methane, dimethoxy- 7.254 7.700 -0.445
CF3Cl Methane, chlorotrifluoro- 4.213 4.650 -0.437
CF3Cl Methane, chlorotrifluoro- 4.214 4.650 -0.436
NH3 Ammonia 1.667 2.103 -0.436
NH3 Ammonia 1.667 2.103 -0.436
B2H6 Diborane 4.683 5.115 -0.432
B2H6 Diborane 4.685 5.115 -0.431
H2O Water 1.071 1.501 -0.430
H2O Water 1.071 1.501 -0.430
CH3OH Methyl alcohol 2.782 3.210 -0.427
CH3OH Methyl alcohol 2.783 3.210 -0.426
C2H6 Ethane 3.801 4.226 -0.425
C6H14 Hexane 11.205 11.630 -0.425
C2H6O2S Dimethyl sulfone 7.977 8.401 -0.423
H2CO Formaldehyde 2.347 2.770 -0.423
H2CO Formaldehyde 2.347 2.770 -0.423
HD Deuterium hydride 0.376 0.791 -0.415
H2 Hydrogen diatomic 0.376 0.787 -0.412
C5H10O 3-Pentanone 9.518 9.930 -0.411
D2 Deuterium diatomic 0.376 0.783 -0.407
CH3CH(CH3)CH3 Isobutane 7.610 8.009 -0.399
HCN Hydrogen cyanide 2.196 2.593 -0.397
HCN Hydrogen cyanide 2.196 2.593 -0.397
C2H8N2 Ethylenediamine 6.807 7.200 -0.393
CH3CH2CH2Br n-propyl bromide 8.678 9.070 -0.392
CH3COCH2CH3 2-Butanone 7.806 8.190 -0.384
CH3COCH2CH3 2-Butanone 7.808 8.190 -0.383
C2N2 Cyanogen 4.633 5.015 -0.382
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.501 9.879 -0.379
CH4 Methane 2.073 2.448 -0.375
CH4 Methane 2.073 2.448 -0.375
C4H10O 1-Butanol 8.195 8.570 -0.375
N2O Nitrous oxide 2.623 2.998 -0.375
N2O Nitrous oxide 2.624 2.998 -0.374
CF3Br Bromotrifluoromethane 5.279 5.650 -0.371
NO2 Nitrogen dioxide 2.540 2.910 -0.371
NO2 Nitrogen dioxide 2.541 2.910 -0.369
CF3Br Bromotrifluoromethane 5.283 5.650 -0.368
C2H6 Ethane 3.867 4.226 -0.359
C2H6 Ethane 3.868 4.226 -0.358
CHF2Cl difluorochloromethane 4.083 4.440 -0.356
CH2F2 Methane, difluoro- 2.408 2.761 -0.353
CH2F2 Methane, difluoro- 2.409 2.761 -0.352
CH3CH2COOH Propanoic Acid 6.609 6.960 -0.351
CHOCH2CH2CH3 Butanal 7.829 8.180 -0.351
C4H10O 1-Butanol 8.227 8.570 -0.343
C4H10O Ethoxy ethane 8.387 8.730 -0.343
C4H10O Ethoxy ethane 8.390 8.730 -0.340
C5H8O Cyclopentanone 8.914 9.250 -0.336
C2H5CN ethyl cyanide 5.904 6.240 -0.336
C2H5CN ethyl cyanide 5.905 6.240 -0.335
CH3NH2 methyl amine 3.422 3.754 -0.331
CH3NH2 methyl amine 3.422 3.754 -0.331
CH2CHCHO Acrolein 6.049 6.379 -0.330
C8H18 Octane 14.909 15.239 -0.330
CH3CH2CHO Propanal 6.026 6.350 -0.324
CH3F Methyl fluoride 2.217 2.540 -0.323
CH3F Methyl fluoride 2.217 2.540 -0.323
C7H16 heptane 13.050 13.371 -0.321
C3H7NO dimethylformamide 7.489 7.809 -0.320
C3H7NO dimethylformamide 7.490 7.809 -0.319
C6H10O cyclohexanone 10.746 11.061 -0.314
GeH4 Germane 4.457 4.770 -0.313
C6H15N triethylamine 13.066 13.380 -0.313
GeH4 Germane 4.463 4.770 -0.307
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.575 7.880 -0.306
CH2CHCH2CH2CH3 1-pentene 9.358 9.650 -0.292
C3H7OH 1-Propanol 6.380 6.670 -0.290
C5H10O 2-Pentanone 9.641 9.930 -0.289
C5H10O 2-Pentanone 9.641 9.930 -0.289
CH2CHCH3 Propene 5.709 5.990 -0.280
CH2CHCH3 Propene 5.709 5.990 -0.280
C4H10O 2-Butanol, (.+/-.)- 8.293 8.570 -0.277
C6H12 hex-1-ene 11.375 11.650 -0.275
C3H7OH 1-Propanol 6.396 6.670 -0.274
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.779 8.049 -0.271
CH3COOH Acetic acid 4.881 5.149 -0.268
SO2 Sulfur dioxide 3.615 3.882 -0.268
SO2 Sulfur dioxide 3.616 3.882 -0.267
C3H7OC3H7 di-n-propyl ether 11.963 12.219 -0.256
C6H10 1-Hexyne 10.645 10.900 -0.255
C5H11N Piperidine 10.069 10.320 -0.251
O2 Oxygen diatomic 1.325 1.562 -0.237
O2 Oxygen diatomic 1.325 1.562 -0.237
CH3CHCHCH3 2-Butene, (E)- 7.650 7.880 -0.230
NO Nitric oxide 1.469 1.698 -0.230
CO2 Carbon dioxide 2.281 2.507 -0.227
CO2 Carbon dioxide 2.281 2.507 -0.226
C5H5N Pyridine 9.268 9.493 -0.226
C3H7OC3H7 di-n-propyl ether 11.998 12.219 -0.222
CH3NO2 Methane, nitro- 4.582 4.800 -0.218
CH3CN Acetonitrile 4.063 4.280 -0.217
CH3CN Acetonitrile 4.064 4.280 -0.216
BF3 Borane, trifluoro- 2.205 2.420 -0.215
C3H5Cl 1-Propene, 3-chloro- 7.187 7.400 -0.213
HF Hydrogen fluoride 0.589 0.800 -0.211
HF Hydrogen fluoride 0.590 0.800 -0.211
C3H8 Propane 5.712 5.921 -0.209
C4H4O Furan 7.021 7.230 -0.208
C4H4O Furan 7.022 7.230 -0.208
C3H8 Propane 5.715 5.921 -0.206
CH3OCHO methyl formate 4.845 5.050 -0.205
HCOOC2H5 Ethyl formate 6.683 6.880 -0.197
CH2CHCH2CH3 1-Butene 7.635 7.830 -0.195
CHF3 Methane, trifluoro- 2.612 2.801 -0.189
CHF3 Methane, trifluoro- 2.612 2.801 -0.188
CH3COOCH3 methyl acetate 6.623 6.811 -0.188
CHONH2 formamide 3.894 4.080 -0.185
CHONH2 formamide 3.895 4.080 -0.185
CH3SOCH3 Dimethyl sulfoxide 7.786 7.969 -0.183
HCOOH Formic acid 3.141 3.319 -0.178
HCOOH Formic acid 3.142 3.319 -0.177
C5H11N Piperidine 10.148 10.320 -0.172
C3H4N2 1H-Pyrazole 7.061 7.230 -0.169
H2+ Hydrogen cation 0.302 0.469 -0.168
CH3COCH3 Acetone 6.108 6.270 -0.162
CH3COCH3 Acetone 6.110 6.270 -0.160
CH3COCH3 Acetone 6.111 6.270 -0.158
C2H5F fluoroethane 4.017 4.164 -0.147
C4H6O2 2,3-Butanedione 8.056 8.201 -0.144
C4H6O2 2,3-Butanedione 8.056 8.201 -0.144
C4H6O2 2,3-Butanedione 8.057 8.201 -0.144
CH3CHOHCH3 Isopropyl alcohol 6.526 6.670 -0.144
CH2CHCH2CH2CH3 1-pentene 9.508 9.650 -0.142
F2 Fluorine diatomic 1.021 1.160 -0.139
F2 Fluorine diatomic 1.022 1.160 -0.138
CO Carbon monoxide 1.818 1.953 -0.135
C6H5OCH3 Anisole 12.964 13.100 -0.135
C4H8O2 Ethyl acetate 8.485 8.620 -0.135
CH2CHCHO Acrolein 6.249 6.379 -0.130
CF3CH2F 1,1,1,2-tetrafluoroethane 4.420 4.549 -0.130
CH2CHCHO Acrolein 6.250 6.379 -0.129
C3H8O3 1,2,3-Propanetriol 7.738 7.860 -0.122
N2 Nitrogen diatomic 1.589 1.710 -0.121
N2 Nitrogen diatomic 1.589 1.710 -0.121
CH3CF3 Ethane, 1,1,1-trifluoro- 4.280 4.400 -0.120
N2O4 Dinitrogen tetroxide 6.375 6.495 -0.119
N2O4 Dinitrogen tetroxide 6.378 6.495 -0.117
CH3C6H4CH3 paraxylene 14.149 14.260 -0.111
C6H5F Fluorobenzene 10.092 10.200 -0.108
C4H2 Diacetylene 6.709 6.811 -0.102
CH3NHCH3 Dimethylamine 5.347 5.447 -0.100
CH2CCH2 allene 5.594 5.690 -0.096
CH2CCH2 allene 5.594 5.690 -0.096
NF3 Nitrogen trifluoride 2.718 2.810 -0.091
NF3 Nitrogen trifluoride 2.719 2.810 -0.091
CF4 Carbon tetrafluoride 2.736 2.824 -0.089
HCOOH Formic acid 3.234 3.319 -0.086
SO3 Sulfur trioxide 4.212 4.297 -0.085
FCN Cyanogen fluoride 2.467 2.550 -0.083
SO3 Sulfur trioxide 4.214 4.297 -0.083
SiF4 Silicon tetrafluoride 3.245 3.319 -0.075
C4H5N Pyrrole 7.874 7.940 -0.066
CHOCHCHCH3 2-Butenal 8.438 8.500 -0.062
C4H8O2 1,4-Dioxane 8.383 8.430 -0.048
CH3CONH2 Acetamide 5.630 5.670 -0.040
C2H5SC2H5 Diethyl sulfide 10.535 10.549 -0.014
CF3CHF2 pentafluoroethane 4.611 4.623 -0.012
C4H4O2 2-Oxetanone, 4-methylene- 7.994 8.000 -0.007
C3H4N2 1H-Imidazole 7.085 7.090 -0.005
GeF4 Germanium tetrafluoride 4.048 4.050 -0.002
F2SO Thionyl Fluoride 3.928 3.927 0.001
GeF4 Germanium tetrafluoride 4.052 4.050 0.002
C3H7ONO Propyl nitrite 8.514 8.500 0.015
C6H5OH phenol 10.927 10.909 0.018
C6H5CHO benzaldehyde 12.822 12.800 0.022
C6H5CHO benzaldehyde 12.823 12.800 0.023
CH3CHO Acetaldehyde 4.323 4.278 0.045
CH3CHO Acetaldehyde 4.323 4.278 0.045
C5H9N Propanenitrile, 2,2-dimethyl- 9.646 9.591 0.055
C4H5N (E)-2-Butenenitrile 8.280 8.201 0.079
C6H6 Benzene 10.049 9.959 0.089
C6H6 Benzene 10.051 9.959 0.091
C10H16 adamantane 16.035 15.930 0.105
C3H7ONO Propyl nitrite 8.607 8.500 0.107
C2F6 hexafluoroethane 4.784 4.668 0.117
C3H6O3 1,3,5-Trioxane 7.139 7.020 0.119
C6H5Cl chlorobenzene 11.998 11.861 0.137
C4H4S Thiophene 9.168 9.010 0.158
SeF6 Selenium hexafluoride 5.478 5.320 0.158
C4H4N2O2 Uracil 10.267 10.090 0.178
SF6 Sulfur Hexafluoride 4.671 4.490 0.181
SF6 Sulfur Hexafluoride 4.671 4.490 0.181
CO Carbon monoxide 2.165 1.953 0.212
C6H5CH3 toluene 12.077 11.861 0.216
PF5 Phosphorus pentafluoride 3.871 3.650 0.221
PF5 Phosphorus pentafluoride 3.871 3.650 0.222
C3F8 perfluoropropane 6.794 6.525 0.269
C6H4O2 parabenzoquinone 11.526 11.229 0.297
N(CH3)3 Trimethylamine 7.390 7.076 0.314
C3H2N2 Malononitrile 6.105 5.790 0.316
C6H5NH2 aniline 11.907 11.581 0.326
C6H4Cl2 1,3-dichlorobenzene 14.071 13.729 0.341
C16H10 Pyrene 30.073 29.720 0.353
CH3COCH3 Acetone 6.663 6.270 0.393
C10H8 naphthalene 17.799 17.400 0.399
C6H5CHCH2 Styrene 14.829 14.409 0.420
C5H8 Spiropentane 8.594 8.049 0.545
C3F6 hexafluoropropene 6.409 5.838 0.570
C5H12 Butane, 2-methyl- 9.372 8.770 0.603
C14H10 Anthracene 27.360 26.700 0.660
C6H5NO2 Nitrobenzene 12.977 12.259 0.718
C6H5CN phenyl cyanide 12.833 11.981 0.853
B3N3H6 borazine 9.074 8.000 1.073
C6F6 hexafluorobenzene 10.688 9.580 1.108
C14H10 Phenanthrene 25.987 24.779 1.207
C12H10 biphenyl 21.698 19.640 2.058
C24H12 Coronene 46.299 42.499 3.799
C10H8 Azulene 19.403 15.520 3.883
C10H8 Azulene 19.410 15.520 3.890
C60 Buckminsterfullerene 83.325 79.000 4.325
MgO magnesium oxide 7.951 1.750 6.201
CaO Calcium monoxide 12.955 2.841 10.114
CaO Calcium monoxide 12.962 2.841 10.121
K Potassium atom 72.607 43.400 29.207