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Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for B1B95/6-31+G**

species name calculated experimental difference
HCCCl Chloroacetylene 4.428    
NaLi lithium sodium 33.203 39.999 -6.796
CH3CHClCH2CH3 Butane, 2-chloro- 8.920 12.499 -3.579
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.885 11.301 -2.416
PBr3 Phosphorus tribromide 12.233 14.380 -2.147
TiCl4 Titanium tetrachloride 12.862 15.001 -2.139
CSe2 Carbon diselenide 9.185 11.269 -2.085
PCl3 Phosphorus trichloride 8.561 10.634 -2.072
C5H12O 1-Pentanol 9.607 11.581 -1.974
AsCl3 Arsenous trichloride 9.432 11.370 -1.938
CS2 Carbon disulfide 6.847 8.749 -1.902
GeCl4 Germanium Tetrachloride 10.603 12.490 -1.888
BCl3 Borane, trichloro- 6.814 8.700 -1.886
SiCl4 Silane, tetrachloro- 9.528 11.269 -1.741
CHBr3 bromoform 10.206 11.840 -1.634
(CH3)3CC(CH3)3 tetramethylbutane 13.983 15.610 -1.627
CH2Cl2 Methylene chloride 5.097 6.659 -1.563
CH2CHCHCH2 1,3-Butadiene 7.323 8.881 -1.558
CH2ClCHCl2 1,1,2-trichloroethane 8.748 10.260 -1.512
Cl2 Chlorine diatomic 3.099 4.610 -1.511
Cl2 Chlorine diatomic 3.112 4.610 -1.498
C9H20 Nonane 16.011 17.370 -1.360
Si2H6 disilane 8.060 9.410 -1.349
C16H10 Pyrene 28.378 29.720 -1.342
CCl3CHO trichloroacetaldehyde 9.173 10.500 -1.328
C5H11Cl Pentane, 1-chloro- 10.685 12.000 -1.315
H2Se Hydrogen selenide 3.471 4.770 -1.299
CH3CH2Cl Ethyl chloride 5.306 6.590 -1.284
CHFCl2 fluorodichloromethane 5.374 6.611 -1.237
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.801 8.030 -1.229
CCl4 Carbon tetrachloride 8.782 10.002 -1.220
CH3CCl3 Ethane, 1,1,1-trichloro- 8.903 10.120 -1.216
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.214 8.401 -1.187
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.820 8.000 -1.181
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.324 6.499 -1.176
CHCl3 Chloroform 6.956 8.129 -1.173
CCl2O Phosgene 5.619 6.790 -1.171
Br2 Bromine diatomic 5.267 6.431 -1.164
CH3Br methyl bromide 4.446 5.610 -1.164
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.991 8.150 -1.159
C2H4S Thiirane 5.751 6.910 -1.159
CH3SCH3 Dimethyl sulfide 6.396 7.550 -1.154
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.373 6.499 -1.126
BrCN Cyanogen bromide 4.704 5.824 -1.120
C6H15N triethylamine 12.260 13.380 -1.119
C5H12 Propane, 2,2-dimethyl- 9.130 10.240 -1.109
CFCl3 Trichloromonofluoromethane 7.142 8.249 -1.107
SiH4 Silane 3.676 4.777 -1.101
CHClCCl2 Trichloroethylene 8.658 9.751 -1.093
HBr hydrogen bromide 2.528 3.616 -1.088
CH3CHCl2 Ethane, 1,1-dichloro- 7.077 8.161 -1.084
SiH4 Silane 3.694 4.777 -1.083
H2S Hydrogen sulfide 2.577 3.631 -1.053
H2S Hydrogen sulfide 2.577 3.631 -1.053
CH3Cl Methyl chloride 3.384 4.416 -1.032
CH3CH2SH ethanethiol 6.355 7.380 -1.024
CH2ClCH2OH 2-Chloroethanol 5.875 6.880 -1.005
CH2CHCHCH2 1,3-Butadiene 7.880 8.881 -1.001
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.019 8.000 -0.982
HCl Hydrogen chloride 1.548 2.515 -0.967
HCl Hydrogen chloride 1.548 2.515 -0.967
CH3CH2SH ethanethiol 6.414 7.380 -0.966
CH2CCl2 Ethene, 1,1-dichloro- 6.868 7.830 -0.962
C5H12O Propane, 1-ethoxy- 9.733 10.680 -0.946
OCS Carbonyl sulfide 4.159 5.090 -0.932
C2H6O2S Dimethyl sulfone 7.476 8.401 -0.925
C4H10O Methyl propyl ether 7.948 8.860 -0.911
C8H18 Octane 14.328 15.239 -0.911
PF3 Phosphorus trifluoride 3.535 4.414 -0.879
C5H10 Cyclopentane 8.295 9.170 -0.875
C5H12 Pentane 9.009 9.879 -0.871
CH2FCl fluorochloromethane 3.641 4.509 -0.868
C3H7OC3H7 di-n-propyl ether 11.353 12.219 -0.866
CH3CH(NH2)CH3 2-Propanamine 6.904 7.769 -0.866
C6H14 Hexane 10.775 11.630 -0.854
CF2Cl2 difluorodichloromethane 5.516 6.370 -0.854
NH2CH2CH2CH3 1-Propanamine 6.849 7.700 -0.850
CH3CH2CH2CH3 Butane 7.171 8.020 -0.849
C5H10O 3-Pentanone 9.083 9.930 -0.847
C5H10 2-Pentene, (E)- 8.996 9.839 -0.843
CH3CCH propyne 4.720 5.550 -0.830
C3H7OC3H7 di-n-propyl ether 11.392 12.219 -0.827
C7H16 heptane 12.547 13.371 -0.824
C3H8O2 Methane, dimethoxy- 6.877 7.700 -0.822
PH3 Phosphine 3.414 4.237 -0.822
PH3 Phosphine 3.414 4.237 -0.822
C6H12 hex-1-ene 10.843 11.650 -0.807
C5H8O Cyclopentanone 8.450 9.250 -0.800
C6H10O cyclohexanone 10.264 11.061 -0.796
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.084 9.879 -0.796
C4H10O 1-Butanol 7.803 8.570 -0.767
C14H10 Anthracene 25.934 26.700 -0.766
CH3CH2CH2CH3 Butane 7.255 8.020 -0.765
C6H5OCH3 Anisole 12.342 13.100 -0.758
CH3COCH2CH3 2-Butanone 7.434 8.190 -0.756
CH3CCCH3 2-Butyne 6.726 7.480 -0.754
C2H8N2 Ethylenediamine 6.448 7.200 -0.753
C5H10O 2-Pentanone 9.188 9.930 -0.742
CH3CH2NH2 Ethylamine 5.133 5.870 -0.737
CH3CH2COOH Propanoic Acid 6.224 6.960 -0.736
C4H10O Ethoxy ethane 8.001 8.730 -0.728
CHOCH2CH2CH3 Butanal 7.459 8.180 -0.721
CH3OCH3 Dimethyl ether 4.441 5.160 -0.719
C6H10 1-Hexyne 10.182 10.900 -0.719
CH2CHCH2CH2CH3 1-pentene 8.933 9.650 -0.716
CH3CH2OH Ethanol 4.412 5.112 -0.701
C5H11N Piperidine 9.620 10.320 -0.699
CH3CH(CH3)CH3 Isobutane 7.318 8.009 -0.692
CH3CH(CH3)CH3 Isobutane 7.318 8.009 -0.692
C4H8O Furan, tetrahydro- 7.190 7.880 -0.690
C3H7NO dimethylformamide 7.123 7.809 -0.686
C3H7NO dimethylformamide 7.123 7.809 -0.686
C2H2 Acetylene 2.803 3.487 -0.683
CF3Cl Methane, chlorotrifluoro- 3.970 4.650 -0.680
C3H6 Cyclopropane 4.963 5.640 -0.677
CF3Br Bromotrifluoromethane 4.973 5.650 -0.677
CH2CO Ketene 3.731 4.400 -0.668
CH3SOCH3 Dimethyl sulfoxide 7.305 7.969 -0.664
C6H5CHO benzaldehyde 12.153 12.800 -0.647
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.404 8.049 -0.645
C4H10O 2-Butanol, (.+/-.)- 7.930 8.570 -0.640
C4H6O2 2,3-Butanedione 7.564 8.201 -0.636
O3 Ozone 2.447 3.079 -0.632
C2H4O Ethylene oxide 3.799 4.431 -0.632
C5H11N Piperidine 9.690 10.320 -0.629
C5H5N Pyridine 8.864 9.493 -0.629
N2H4 Hydrazine 2.833 3.460 -0.627
C4H8O2 Ethyl acetate 7.996 8.620 -0.624
C2N2 Cyanogen 4.393 5.015 -0.621
C2N2 Cyanogen 4.393 5.015 -0.621
CH3CH2CHO Propanal 5.733 6.350 -0.616
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.275 7.880 -0.606
C2H4 Ethylene 3.599 4.188 -0.589
C2H4 Ethylene 3.599 4.188 -0.589
CHF2Cl difluorochloromethane 3.858 4.440 -0.582
C3H7ONO Propyl nitrite 7.924 8.500 -0.576
C2H6 Ethane 3.661 4.226 -0.565
CH3OH Methyl alcohol 2.646 3.210 -0.563
C3H7OH 1-Propanol 6.114 6.670 -0.556
C6H5F Fluorobenzene 9.644 10.200 -0.556
CH3OH Methyl alcohol 2.663 3.210 -0.547
HCOOC2H5 Ethyl formate 6.340 6.880 -0.540
C4H4O Furan 6.690 7.230 -0.540
CH3CHCHCH3 2-Butene, (E)- 7.345 7.880 -0.536
CH3COOH Acetic acid 4.615 5.149 -0.534
CH2CHCH2CH2CH3 1-pentene 9.117 9.650 -0.532
C3H8O3 1,2,3-Propanetriol 7.328 7.860 -0.531
CH3COOCH3 methyl acetate 6.280 6.811 -0.530
H2CO Formaldehyde 2.244 2.770 -0.526
NH3 Ammonia 1.582 2.103 -0.520
NH3 Ammonia 1.582 2.103 -0.520
CH2CHCH2CH3 1-Butene 7.321 7.830 -0.509
C4H8O2 1,4-Dioxane 7.925 8.430 -0.505
CH2CHCH3 Propene 5.490 5.990 -0.499
C6H5OH phenol 10.416 10.909 -0.494
C3H7ONO Propyl nitrite 8.009 8.500 -0.491
CHOCHCHCH3 2-Butenal 8.011 8.500 -0.489
H2O Water 1.015 1.501 -0.486
C2H6 Ethane 3.742 4.226 -0.484
HCN Hydrogen cyanide 2.110 2.593 -0.483
HCN Hydrogen cyanide 2.110 2.593 -0.483
CH2F2 Methane, difluoro- 2.282 2.761 -0.479
CH3NH2 methyl amine 3.275 3.754 -0.478
CH3NH2 methyl amine 3.275 3.754 -0.478
CH3COCH3 Acetone 5.792 6.270 -0.477
CH3OCHO methyl formate 4.582 5.050 -0.469
N2O Nitrous oxide 2.530 2.998 -0.467
N2O Nitrous oxide 2.530 2.998 -0.467
CHONH2 formamide 3.613 4.080 -0.466
CHONH2 formamide 3.613 4.080 -0.466
SO2 Sulfur dioxide 3.420 3.882 -0.463
NO2 Nitrogen dioxide 2.452 2.910 -0.459
NO2 Nitrogen dioxide 2.452 2.910 -0.459
SeF6 Selenium hexafluoride 4.866 5.320 -0.454
C4H2 Diacetylene 6.359 6.811 -0.451
C4H2 Diacetylene 6.359 6.811 -0.451
C2H5SC2H5 Diethyl sulfide 10.101 10.549 -0.449
CH4 Methane 2.009 2.448 -0.439
CH3CHOHCH3 Isopropyl alcohol 6.231 6.670 -0.439
CH3NO2 Methane, nitro- 4.362 4.800 -0.438
CHONH2 formamide 3.645 4.080 -0.434
CH2CHCHO Acrolein 5.947 6.379 -0.432
CH4 Methane 2.016 2.448 -0.432
C4H5N Pyrrole 7.508 7.940 -0.432
C4H4O2 2-Oxetanone, 4-methylene- 7.575 8.000 -0.425
C10H8 naphthalene 16.975 17.400 -0.425
CH3F Methyl fluoride 2.121 2.540 -0.419
HD Deuterium hydride 0.373 0.791 -0.417
H2 Hydrogen diatomic 0.373 0.787 -0.414
H2 Hydrogen diatomic 0.373 0.787 -0.414
C3H8 Propane 5.508 5.921 -0.413
D2 Deuterium diatomic 0.373 0.783 -0.410
CH3F Methyl fluoride 2.134 2.540 -0.406
C6H4Cl2 1,3-dichlorobenzene 13.337 13.729 -0.392
C6H5Cl chlorobenzene 11.470 11.861 -0.390
CH3CN Acetonitrile 3.898 4.280 -0.382
HCOOH Formic acid 2.952 3.319 -0.367
CH3CONH2 Acetamide 5.306 5.670 -0.364
C5H9N Propanenitrile, 2,2-dimethyl- 9.234 9.591 -0.357
CHF3 Methane, trifluoro- 2.447 2.801 -0.354
BF3 Borane, trifluoro- 2.067 2.420 -0.353
CH3NHCH3 Dimethylamine 5.095 5.447 -0.352
O2 Oxygen diatomic 1.212 1.562 -0.350
CH3CF3 Ethane, 1,1,1-trifluoro- 4.052 4.400 -0.348
C6H5CHCH2 Styrene 14.070 14.409 -0.339
C6H6 Benzene 9.632 9.959 -0.327
NF3 Nitrogen trifluoride 2.483 2.810 -0.327
C4H5N (E)-2-Butenenitrile 7.874 8.201 -0.326
CO2 Carbon dioxide 2.184 2.507 -0.324
CO2 Carbon dioxide 2.184 2.507 -0.324
GeF4 Germanium tetrafluoride 3.727 4.050 -0.323
SiF4 Silicon tetrafluoride 3.015 3.319 -0.304
CH2CCH2 allene 5.388 5.690 -0.302
C3H6O3 1,3,5-Trioxane 6.724 7.020 -0.296
C6H5CH3 toluene 11.565 11.861 -0.296
NO Nitric oxide 1.410 1.698 -0.288
NO Nitric oxide 1.410 1.698 -0.288
O2 Oxygen diatomic 1.280 1.562 -0.282
O2 Oxygen diatomic 1.280 1.562 -0.282
CF4 Carbon tetrafluoride 2.554 2.824 -0.271
C6H4O2 parabenzoquinone 10.960 11.229 -0.269
SF6 Sulfur Hexafluoride 4.225 4.490 -0.265
HF Hydrogen fluoride 0.564 0.800 -0.237
HF Hydrogen fluoride 0.564 0.800 -0.237
C4H4S Thiophene 8.777 9.010 -0.233
C6H5NH2 aniline 11.348 11.581 -0.232
CO Carbon monoxide 1.737 1.953 -0.216
CO Carbon monoxide 1.737 1.953 -0.216
FCN Cyanogen fluoride 2.339 2.550 -0.211
N2 Nitrogen diatomic 1.522 1.710 -0.188
CH3CHO Acetaldehyde 4.094 4.278 -0.184
N2 Nitrogen diatomic 1.530 1.710 -0.180
N2 Nitrogen diatomic 1.530 1.710 -0.180
C3H5Cl 1-Propene, 3-chloro- 7.227 7.400 -0.173
F2 Fluorine diatomic 0.992 1.160 -0.168
F2 Fluorine diatomic 0.992 1.160 -0.168
H2+ Hydrogen cation 0.313 0.469 -0.157
PF5 Phosphorus pentafluoride 3.573 3.650 -0.076
N(CH3)3 Trimethylamine 7.007 7.076 -0.069
C6H5NO2 Nitrobenzene 12.261 12.259 0.002
C3H2N2 Malononitrile 5.820 5.790 0.031
CO Carbon monoxide 2.045 1.953 0.092
C5H8 Spiropentane 8.225 8.049 0.176
C6H5CN phenyl cyanide 12.195 11.981 0.214
C5H12 Butane, 2-methyl- 9.015 8.770 0.246
C10H8 Azulene 18.575 15.520 3.055
MgO magnesium oxide 7.760 1.750 6.010