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

Comparison of polarizabilities for B97D3/daug-cc-pVTZ

species name calculated experimental difference
C4H8O2 Butanoic acid 9.145    
NaLi lithium sodium 35.604 39.999 -4.395
ClF3 Chlorine trifluoride 4.522 7.483 -2.961
SiH3Cl chlorosilane 6.576 9.113 -2.537
ClF3 Chlorine trifluoride 5.099 7.483 -2.384
CH2ClCH2CH3 Propane, 1-chloro- 8.462 10.000 -1.538
BeH2 beryllium dihydride 3.217 4.340 -1.123
CH2CHCHCH2 1,3-Butadiene 8.185 8.881 -0.695
CS2 Carbon disulfide 8.302 8.749 -0.446
HCCCl Chloroacetylene 5.728 6.070 -0.341
CSe2 Carbon diselenide 10.928 11.269 -0.341
(CH3)3CC(CH3)3 tetramethylbutane 15.293 15.610 -0.316
PF3 Phosphorus trifluoride 4.137 4.414 -0.278
O3 Ozone 2.863 3.079 -0.216
C5H12 Propane, 2,2-dimethyl- 10.075 10.240 -0.165
CH2CHCHCH2 1,3-Butadiene 8.735 8.881 -0.146
TiCl4 Titanium tetrachloride 14.871 15.001 -0.130
BCl3 Borane, trichloro- 8.573 8.700 -0.127
C6H12 Cyclohexane 10.873 11.000 -0.126
BrCN Cyanogen bromide 5.718 5.824 -0.105
C2H3Br vinyl bromide 7.501 7.590 -0.089
C2H3Cl Ethene, chloro- 6.347 6.410 -0.063
NO2 Nitrogen dioxide 2.851 2.910 -0.060
CH3CH2Cl Ethyl chloride 6.530 6.590 -0.060
N2O Nitrous oxide 2.950 2.998 -0.048
C3H6 Cyclopropane 5.595 5.640 -0.045
C2H4S Thiirane 6.869 6.910 -0.041
C2H4S Thiirane 6.870 6.910 -0.040
C6H12 Cyclohexane 10.973 11.000 -0.027
H2+ Hydrogen cation 0.444 0.469 -0.026
C5H10 Cyclopentane 9.165 9.170 -0.005
AsH3 Arsine 5.472 5.468 0.004
CH2CO Ketene 4.412 4.400 0.012
C2H4O Ethylene oxide 4.443 4.431 0.012
HCN Hydrogen cyanide 2.607 2.593 0.014
HCN Hydrogen cyanide 2.608 2.593 0.014
H2CO Formaldehyde 2.797 2.770 0.028
H2CO Formaldehyde 2.798 2.770 0.029
HD Deuterium hydride 0.834 0.791 0.043
H2 Hydrogen diatomic 0.833 0.787 0.046
H2 Hydrogen diatomic 0.833 0.787 0.046
D2 Deuterium diatomic 0.834 0.783 0.050
CH2F2 Methane, difluoro- 2.813 2.761 0.053
C2H6O2S Dimethyl sulfone 8.460 8.401 0.059
CO Carbon monoxide 2.014 1.953 0.061
CO Carbon monoxide 2.014 1.953 0.061
C2H4 Ethylene 4.249 4.188 0.061
C2H4 Ethylene 4.249 4.188 0.061
H2O Water 1.565 1.501 0.063
H2O Water 1.565 1.501 0.064
CH2Cl2 Methylene chloride 6.723 6.659 0.064
O2 Oxygen diatomic 1.628 1.562 0.066
O2 Oxygen diatomic 1.628 1.562 0.066
H2Se Hydrogen selenide 4.841 4.770 0.071
OCS Carbonyl sulfide 5.163 5.090 0.073
B2H6 Diborane 5.188 5.115 0.073
B2H6 Diborane 5.189 5.115 0.074
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.576 6.499 0.077
CH3CHBrCH3 i-propyl bromide 9.681 9.600 0.081
CH3Br methyl bromide 5.701 5.610 0.091
N2 Nitrogen diatomic 1.805 1.710 0.095
N2 Nitrogen diatomic 1.805 1.710 0.095
C2H2 Acetylene 3.585 3.487 0.098
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.600 6.499 0.101
HBr hydrogen bromide 3.723 3.616 0.107
HBr hydrogen bromide 3.723 3.616 0.108
CH3CH2CH2CH3 Butane 8.128 8.020 0.108
CH3CH2NH2 Ethylamine 5.978 5.870 0.108
NO Nitric oxide 1.810 1.698 0.112
NO Nitric oxide 1.811 1.698 0.112
CH3CH(NH2)CH3 2-Propanamine 7.884 7.769 0.115
SiH4 Silane 4.894 4.777 0.116
CH3CCH propyne 5.666 5.550 0.116
Cl2 Chlorine diatomic 4.727 4.610 0.117
C2N2 Cyanogen 5.131 5.015 0.117
HF Hydrogen fluoride 0.917 0.800 0.117
Cl2 Chlorine diatomic 4.729 4.610 0.119
SO2 Sulfur dioxide 4.001 3.882 0.119
BF3 Borane, trifluoro- 2.543 2.420 0.123
CH3SCH3 Dimethyl sulfide 7.673 7.550 0.123
CH3CH2OH Ethanol 5.240 5.112 0.128
CH3F Methyl fluoride 2.671 2.540 0.131
CH3F Methyl fluoride 2.671 2.540 0.131
CO2 Carbon dioxide 2.639 2.507 0.131
CO2 Carbon dioxide 2.639 2.507 0.131
CH3OH Methyl alcohol 3.342 3.210 0.132
CH3OH Methyl alcohol 3.342 3.210 0.132
C5H8O Cyclopentanone 9.392 9.250 0.142
CH4 Methane 2.592 2.448 0.144
CH4 Methane 2.592 2.448 0.144
F2 Fluorine diatomic 1.305 1.160 0.145
CH2CHCHO Acrolein 6.532 6.379 0.152
CH3CH2NH2 Ethylamine 6.024 5.870 0.154
CH3OCH3 Dimethyl ether 5.316 5.160 0.156
CH3Cl Methyl chloride 4.578 4.416 0.162
CH3Cl Methyl chloride 4.578 4.416 0.162
CHF3 Methane, trifluoro- 2.963 2.801 0.163
NH2CH2CH2CH3 1-Propanamine 7.864 7.700 0.164
C2H4 Ethylene 4.355 4.188 0.167
NH3 Ammonia 2.283 2.103 0.180
NH3 Ammonia 2.283 2.103 0.180
C2H6 Ethane 4.411 4.226 0.185
HCl Hydrogen chloride 2.703 2.515 0.188
HCl Hydrogen chloride 2.704 2.515 0.189
C4H8O Furan, tetrahydro- 8.071 7.880 0.190
CH3COOH Acetic acid 5.351 5.149 0.201
C2H5CN ethyl cyanide 6.443 6.240 0.203
H2S Hydrogen sulfide 3.833 3.631 0.203
CH3CH(CH3)CH3 Isobutane 8.213 8.009 0.203
CH3CH2COOH Propanoic Acid 7.164 6.960 0.204
NF3 Nitrogen trifluoride 3.014 2.810 0.205
C2H6 Ethane 4.431 4.226 0.205
C2H6 Ethane 4.432 4.226 0.206
CH3CH2CH2CH3 Butane 8.226 8.020 0.206
Si2H6 disilane 9.616 9.410 0.206
CH3COCH2CH3 2-Butanone 8.396 8.190 0.206
N2H4 Hydrazine 3.668 3.460 0.208
CH3CH2CHO Propanal 6.561 6.350 0.211
CH3CH2CHO Propanal 6.561 6.350 0.212
C5H5N Pyridine 9.706 9.493 0.212
N2O4 Dinitrogen tetroxide 6.707 6.495 0.212
CH3NO2 Methane, nitro- 5.013 4.800 0.214
CH3NO2 Methane, nitro- 5.014 4.800 0.214
CHCCH2CH3 1-Butyne 7.625 7.410 0.215
Si2H6 disilane 9.626 9.410 0.216
C4H8O Furan, tetrahydro- 8.102 7.880 0.222
HCOOH Formic acid 3.541 3.319 0.222
C4H4O Furan 7.460 7.230 0.230
CCl2O Phosgene 7.021 6.790 0.232
CF4 Carbon tetrafluoride 3.059 2.824 0.235
P4 Phosphorus tetramer 13.823 13.589 0.235
CH2CHCH3 Propene 6.227 5.990 0.238
C3H4N2 1H-Pyrazole 7.476 7.230 0.246
SO3 Sulfur trioxide 4.543 4.297 0.246
CH2FCl fluorochloromethane 4.759 4.509 0.250
CH3CH2SH ethanethiol 7.640 7.380 0.260
PCl3 Phosphorus trichloride 10.896 10.634 0.262
CH3CH2SH ethanethiol 7.642 7.380 0.263
C5H12 Pentane 10.145 9.879 0.266
C5H10O 3-Pentanone 10.204 9.930 0.274
CHFCl2 fluorodichloromethane 6.885 6.611 0.274
CH3CN Acetonitrile 4.558 4.280 0.279
CH2C(CH3)CH3 1-Propene, 2-methyl- 8.161 7.880 0.280
CF3CH2F 1,1,1,2-tetrafluoroethane 4.839 4.549 0.289
CH3CF3 Ethane, 1,1,1-trifluoro- 4.691 4.400 0.291
CH3OCHO methyl formate 5.341 5.050 0.291
CH3CH2SH ethanethiol 7.677 7.380 0.297
FCN Cyanogen fluoride 2.851 2.550 0.301
Cl2CS Thiophosgene 9.880 9.573 0.307
CH3NH2 methyl amine 4.063 3.754 0.310
C2H8N2 Ethylenediamine 7.512 7.200 0.312
CF3Cl Methane, chlorotrifluoro- 4.964 4.650 0.314
CH2CHCHO Acrolein 6.694 6.379 0.315
HCOOH Formic acid 3.639 3.319 0.319
SiF4 Silicon tetrafluoride 3.644 3.319 0.325
CH3COCH3 Acetone 6.602 6.270 0.332
CH3COCH3 Acetone 6.602 6.270 0.332
C3H7NO dimethylformamide 8.143 7.809 0.334
GeF4 Germanium tetrafluoride 4.391 4.050 0.341
CHONH2 formamide 4.426 4.080 0.346
F2SO Thionyl Fluoride 4.274 3.927 0.347
CH2CHCH2CH3 1-Butene 8.189 7.830 0.359
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.390 8.030 0.360
CH3CCCH3 2-Butyne 7.842 7.480 0.362
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.762 8.401 0.362
C2H5F fluoroethane 4.532 4.164 0.368
CF3CHF2 pentafluoroethane 5.002 4.623 0.379
CH3CHCHCH3 2-Butene, (E)- 8.263 7.880 0.382
CH2ClCH2OH 2-Chloroethanol 7.263 6.880 0.383
C5H10O 2-Pentanone 10.320 9.930 0.390
CH2Br2 dibromomethane 9.070 8.680 0.390
C4H6O2 2,3-Butanedione 8.594 8.201 0.394
AsCl3 Arsenous trichloride 11.766 11.370 0.396
C3H7OH 1-Propanol 7.066 6.670 0.397
HCOOC2H5 Ethyl formate 7.279 6.880 0.399
C3H8 Propane 6.321 5.921 0.399
CH3COOCH3 methyl acetate 7.211 6.811 0.401
C4H10O 1-Butanol 8.983 8.570 0.413
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 10.298 9.879 0.418
C3H7OH 1-Propanol 7.096 6.670 0.426
C3H8O2 Methane, dimethoxy- 8.126 7.700 0.426
CF3Br Bromotrifluoromethane 6.080 5.650 0.430
SeF6 Selenium hexafluoride 5.755 5.320 0.435
C5H12O Propane, 1-ethoxy- 11.117 10.680 0.438
C2H5Br Ethyl bromide 7.719 7.280 0.439
C4H10O 1-Butanol 9.009 8.570 0.440
C6H12 hex-1-ene 12.102 11.650 0.452
Br2 Bromine diatomic 6.891 6.431 0.459
CH3CHOHCH3 Isopropyl alcohol 7.130 6.670 0.460
C3H4N2 1H-Imidazole 7.551 7.090 0.461
CHOCHCHCH3 2-Butenal 8.966 8.500 0.466
CHF2Cl difluorochloromethane 4.908 4.440 0.469
C2F6 hexafluoroethane 5.146 4.668 0.478
PH3 Phosphine 4.721 4.237 0.484
CH3CHCl2 Ethane, 1,1-dichloro- 8.646 8.161 0.485
C4H10O Ethoxy ethane 9.217 8.730 0.488
CH2CHCH2CH2CH3 1-pentene 10.138 9.650 0.488
CH3SOCH3 Dimethyl sulfoxide 8.460 7.969 0.491
C6H5CHO benzaldehyde 13.296 12.800 0.496
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.650 8.150 0.500
SF6 Sulfur Hexafluoride 4.995 4.490 0.505
CH3CHO Acetaldehyde 4.786 4.278 0.508
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.509 8.000 0.509
CH2ClCHCl2 1,1,2-trichloroethane 10.774 10.260 0.514
CH3SH Methanethiol 5.707 5.186 0.521
C6H15N triethylamine 13.906 13.380 0.527
CH3CONH2 Acetamide 6.203 5.670 0.534
C6H6 Benzene 10.497 9.959 0.538
C4H8O2 Ethyl acetate 9.161 8.620 0.541
C4H8O2 Ethyl acetate 9.161 8.620 0.541
C5H9N Propanenitrile, 2,2-dimethyl- 10.140 9.591 0.549
CH2CCH2 allene 6.248 5.690 0.558
PF5 Phosphorus pentafluoride 4.223 3.650 0.573
PBr3 Phosphorus tribromide 14.956 14.380 0.577
CCl3CHO trichloroacetaldehyde 11.080 10.500 0.580
CF2Cl2 difluorodichloromethane 6.951 6.370 0.580
CH3CCl3 Ethane, 1,1,1-trichloro- 10.708 10.120 0.588
CHBr3 bromoform 12.430 11.840 0.590
CH3NHCH3 Dimethylamine 6.041 5.447 0.594
CH2CCl2 Ethene, 1,1-dichloro- 8.424 7.830 0.594
CH3C6H4CH3 paraxylene 14.858 14.260 0.598
C3H6O3 1,3,5-Trioxane 7.624 7.020 0.604
C3H7ONO Propyl nitrite 9.107 8.500 0.607
CH3CH2CH2Br n-propyl bromide 9.706 9.070 0.636
GeH4 Germane 5.423 4.770 0.653
GeCl4 Germanium Tetrachloride 13.146 12.490 0.655
C3H7OC3H7 di-n-propyl ether 12.880 12.219 0.661
As4 Arsenic tetramer 17.954 17.293 0.661
C6H4O2 parabenzoquinone 11.902 11.229 0.672
C3F8 perfluoropropane 7.207 6.525 0.683
CFCl3 Trichloromonofluoromethane 8.945 8.249 0.695
SiCl4 Silane, tetrachloro- 11.978 11.269 0.709
CHCl3 Chloroform 8.862 8.129 0.732
C4H4S Thiophene 9.762 9.010 0.752
CF3CCl3 1,1,1-trifluoro-2,2,2-trichloroethane 10.885 10.121 0.764
CO Carbon monoxide 2.721 1.953 0.768
C3H7ONO Propyl nitrite 9.272 8.500 0.772
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.791 8.000 0.790
C3H7OC3H7 di-n-propyl ether 13.031 12.219 0.812
C3H2N2 Malononitrile 6.606 5.790 0.817
BBr3 Boron tribromide 12.179 11.351 0.828
C3H5Cl 1-Propene, 3-chloro- 8.267 7.400 0.866
C4H2 Diacetylene 7.690 6.811 0.879
N2 Nitrogen diatomic 2.622 1.710 0.912
CCl4 Carbon tetrachloride 10.921 10.002 0.919
CHClCCl2 Trichloroethylene 10.677 9.751 0.926
C5H8 Spiropentane 8.988 8.049 0.938
C3F6 hexafluoropropene 6.851 5.838 1.012
N(CH3)3 Trimethylamine 8.101 7.076 1.025
CH3COCH3 Acetone 7.376 6.270 1.106
C2H5SC2H5 Diethyl sulfide 11.681 10.549 1.132
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 19.102 17.886 1.216
C6H4Cl2 1,3-dichlorobenzene 15.274 13.729 1.544
C6F6 hexafluorobenzene 11.252 9.580 1.672
MgO magnesium oxide 8.563 1.750 6.812