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

Comparison of polarizabilities for B1B95/3-21G*

species name calculated experimental difference
HCCCl Chloroacetylene 3.376    
C16H10 Pyrene 23.312 29.720 -6.408
C14H10 Anthracene 21.172 26.700 -5.528
NaLi lithium sodium 34.748 39.999 -5.251
CH3CHClCH2CH3 Butane, 2-chloro- 7.426 12.499 -5.073
PBr3 Phosphorus tribromide 9.928 14.380 -4.452
TiCl4 Titanium tetrachloride 10.868 15.001 -4.133
C10H8 naphthalene 13.495 17.400 -3.905
(CH3)3CC(CH3)3 tetramethylbutane 11.745 15.610 -3.865
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.492 11.301 -3.809
CHBr3 bromoform 8.046 11.840 -3.794
C9H20 Nonane 13.820 17.370 -3.551
PCl3 Phosphorus trichloride 7.179 10.634 -3.455
C5H12O 1-Pentanol 8.156 11.581 -3.425
C6H5CHCH2 Styrene 11.005 14.409 -3.404
GeCl4 Germanium Tetrachloride 9.114 12.490 -3.377
SiCl4 Silane, tetrachloro- 7.901 11.269 -3.368
CSe2 Carbon diselenide 7.913 11.269 -3.356
C6H5CHO benzaldehyde 9.459 12.800 -3.341
CH2CHCHCH2 1,3-Butadiene 5.543 8.881 -3.338
AsCl3 Arsenous trichloride 8.084 11.370 -3.287
C6H5OCH3 Anisole 9.814 13.100 -3.286
C6H15N triethylamine 10.160 13.380 -3.220
CCl3CHO trichloroacetaldehyde 7.352 10.500 -3.149
CH2ClCHCl2 1,1,2-trichloroethane 7.139 10.260 -3.121
C6H4Cl2 1,3-dichlorobenzene 10.702 13.729 -3.028
C5H11Cl Pentane, 1-chloro- 9.050 12.000 -2.950
C6H5NH2 aniline 8.654 11.581 -2.927
C8H18 Octane 12.314 15.239 -2.926
BCl3 Borane, trichloro- 5.796 8.700 -2.904
CH2CHCHCH2 1,3-Butadiene 5.994 8.881 -2.887
CH3CCl3 Ethane, 1,1,1-trichloro- 7.240 10.120 -2.879
C6H5OH phenol 8.033 10.909 -2.876
CS2 Carbon disulfide 5.910 8.749 -2.839
CCl4 Carbon tetrachloride 7.164 10.002 -2.838
C6H5Cl chlorobenzene 9.024 11.861 -2.837
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.596 8.401 -2.804
C6H5F Fluorobenzene 7.399 10.200 -2.801
C6H4O2 parabenzoquinone 8.438 11.229 -2.791
C6H5CH3 toluene 9.129 11.861 -2.732
C6H12 hex-1-ene 8.940 11.650 -2.710
C6H5NO2 Nitrobenzene 9.559 12.259 -2.700
C5H5N Pyridine 6.804 9.493 -2.689
C5H12 Propane, 2,2-dimethyl- 7.555 10.240 -2.684
CHClCCl2 Trichloroethylene 7.087 9.751 -2.664
C2H6O2S Dimethyl sulfone 5.782 8.401 -2.619
C7H16 heptane 10.762 13.371 -2.609
C6H10 1-Hexyne 8.301 10.900 -2.600
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.436 8.030 -2.594
C6H6 Benzene 7.390 9.959 -2.569
CFCl3 Trichloromonofluoromethane 5.713 8.249 -2.536
C3H7OC3H7 di-n-propyl ether 9.695 12.219 -2.524
C4H5N Pyrrole 5.436 7.940 -2.504
CH2Cl2 Methylene chloride 4.161 6.659 -2.498
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.654 8.150 -2.496
CHCl3 Chloroform 5.637 8.129 -2.493
C6H10O cyclohexanone 8.602 11.061 -2.459
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.429 9.879 -2.451
C6H5CN phenyl cyanide 9.534 11.981 -2.446
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.579 8.000 -2.422
C6H14 Hexane 9.219 11.630 -2.410
C5H10O 3-Pentanone 7.528 9.930 -2.402
C3H7OC3H7 di-n-propyl ether 9.823 12.219 -2.397
CH3CHCl2 Ethane, 1,1-dichloro- 5.769 8.161 -2.391
C5H10 2-Pentene, (E)- 7.464 9.839 -2.375
CH2CHCH2CH2CH3 1-pentene 7.285 9.650 -2.365
CHFCl2 fluorodichloromethane 4.254 6.611 -2.356
C5H12O Propane, 1-ethoxy- 8.330 10.680 -2.349
C5H10O 2-Pentanone 7.581 9.930 -2.348
C2H8N2 Ethylenediamine 4.863 7.200 -2.338
CH2CCl2 Ethene, 1,1-dichloro- 5.507 7.830 -2.323
Br2 Bromine diatomic 4.121 6.431 -2.311
CH3SCH3 Dimethyl sulfide 5.252 7.550 -2.298
C4H4O Furan 4.938 7.230 -2.292
Si2H6 disilane 7.128 9.410 -2.282
CCl2O Phosgene 4.512 6.790 -2.278
C5H11N Piperidine 8.052 10.320 -2.267
C4H6O2 2,3-Butanedione 5.975 8.201 -2.225
C5H8O Cyclopentanone 7.040 9.250 -2.210
C4H4S Thiophene 6.805 9.010 -2.205
CH3CH(NH2)CH3 2-Propanamine 5.571 7.769 -2.198
C5H11N Piperidine 8.125 10.320 -2.195
CH3CH2SH ethanethiol 5.186 7.380 -2.194
C5H12 Pentane 7.688 9.879 -2.192
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.812 8.000 -2.188
CH3SOCH3 Dimethyl sulfoxide 5.781 7.969 -2.188
CH3CH2Cl Ethyl chloride 4.404 6.590 -2.186
CH3CH2SH ethanethiol 5.196 7.380 -2.183
BrCN Cyanogen bromide 3.647 5.824 -2.177
CHOCHCHCH3 2-Butenal 6.331 8.500 -2.169
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.334 6.499 -2.166
NH2CH2CH2CH3 1-Propanamine 5.537 7.700 -2.162
C2H4S Thiirane 4.752 6.910 -2.158
C4H10O Methyl propyl ether 6.707 8.860 -2.153
CF2Cl2 difluorodichloromethane 4.221 6.370 -2.150
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.354 6.499 -2.145
CF3Br Bromotrifluoromethane 3.506 5.650 -2.144
CH3I methyl iodide 5.200 7.325 -2.124
CH3COCH2CH3 2-Butanone 6.070 8.190 -2.120
SeF6 Selenium hexafluoride 3.206 5.320 -2.114
C4H2 Diacetylene 4.702 6.811 -2.109
C4H2 Diacetylene 4.702 6.811 -2.109
C3H7NO dimethylformamide 5.708 7.809 -2.101
C3H7NO dimethylformamide 5.708 7.809 -2.101
C5H10 Cyclopentane 7.084 9.170 -2.085
C2H5SC2H5 Diethyl sulfide 8.466 10.549 -2.083
CHOCH2CH2CH3 Butanal 6.109 8.180 -2.071
C5H9N Propanenitrile, 2,2-dimethyl- 7.523 9.591 -2.068
CH2ClCH2OH 2-Chloroethanol 4.822 6.880 -2.058
Cl2 Chlorine diatomic 2.565 4.610 -2.045
CH3Br methyl bromide 3.567 5.610 -2.043
Cl2 Chlorine diatomic 2.569 4.610 -2.041
PF3 Phosphorus trifluoride 2.391 4.414 -2.024
CH3CH2COOH Propanoic Acid 4.938 6.960 -2.022
C4H10O 2-Butanol, (.+/-.)- 6.551 8.570 -2.019
SF6 Sulfur Hexafluoride 2.477 4.490 -2.013
CH2C(CH3)CH3 1-Propene, 2-methyl- 5.869 7.880 -2.012
C3H8O3 1,2,3-Propanetriol 5.850 7.860 -2.010
CH3CCCH3 2-Butyne 5.474 7.480 -2.006
C4H8O2 Ethyl acetate 6.614 8.620 -2.006
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.046 8.049 -2.003
HI Hydrogen iodide 3.462 5.453 -1.992
C4H4O2 2-Oxetanone, 4-methylene- 6.013 8.000 -1.988
CH2CHCH2CH3 1-Butene 5.865 7.830 -1.965
C4H10O 1-Butanol 6.607 8.570 -1.962
C3H8O2 Methane, dimethoxy- 5.749 7.700 -1.951
C3H7ONO Propyl nitrite 6.561 8.500 -1.939
H2Se Hydrogen selenide 2.831 4.770 -1.939
CH3CCH propyne 3.613 5.550 -1.937
C4H5N (E)-2-Butenenitrile 6.264 8.201 -1.937
C4H10O Ethoxy ethane 6.809 8.730 -1.921
CH3CH2CH2CH3 Butane 6.107 8.020 -1.913
CH2CHCHO Acrolein 4.473 6.379 -1.906
CF3Cl Methane, chlorotrifluoro- 2.769 4.650 -1.881
CH3CH(CH3)CH3 Isobutane 6.130 8.009 -1.880
CH3CH(CH3)CH3 Isobutane 6.130 8.009 -1.880
CH3CHCHCH3 2-Butene, (E)- 6.019 7.880 -1.861
CH3CH2CH2CH3 Butane 6.175 8.020 -1.844
CH3CH2NH2 Ethylamine 4.062 5.870 -1.807
C4H8O2 1,4-Dioxane 6.624 8.430 -1.807
S Sulfur atom 1.109 2.900 -1.791
C4H8O Furan, tetrahydro- 6.095 7.880 -1.786
OCS Carbonyl sulfide 3.327 5.090 -1.763
C3H7ONO Propyl nitrite 6.743 8.500 -1.757
CH3CONH2 Acetamide 3.923 5.670 -1.746
HCOOC2H5 Ethyl formate 5.136 6.880 -1.744
CH3COOCH3 methyl acetate 5.070 6.811 -1.741
CH3CH2CHO Propanal 4.613 6.350 -1.737
CH2CO Ketene 2.671 4.400 -1.729
HBr hydrogen bromide 1.923 3.616 -1.692
C3H5Cl 1-Propene, 3-chloro- 5.714 7.400 -1.686
C3H6O3 1,3,5-Trioxane 5.339 7.020 -1.680
CH2CHCH3 Propene 4.317 5.990 -1.672
C2H6O2 1,2-Ethanediol 4.042 5.710 -1.668
C2N2 Cyanogen 3.352 5.015 -1.663
C2N2 Cyanogen 3.352 5.015 -1.663
CH3COCH3 Acetone 4.630 6.270 -1.639
CH3COOH Acetic acid 3.522 5.149 -1.628
CH2FCl fluorochloromethane 2.888 4.509 -1.622
H2S Hydrogen sulfide 2.017 3.631 -1.613
H2S Hydrogen sulfide 2.017 3.631 -1.613
C2H2 Acetylene 1.875 3.487 -1.611
CH3Cl Methyl chloride 2.822 4.416 -1.594
CHONH2 formamide 2.501 4.080 -1.579
CHONH2 formamide 2.501 4.080 -1.579
CHF2Cl difluorochloromethane 2.866 4.440 -1.574
S Sulfur atom 1.337 2.900 -1.563
CHONH2 formamide 2.517 4.080 -1.563
N2H4 Hydrazine 1.898 3.460 -1.563
CH3CHOHCH3 Isopropyl alcohol 5.111 6.670 -1.559
CH2CCH2 allene 4.137 5.690 -1.553
SiH4 Silane 3.227 4.777 -1.551
C3H7OH 1-Propanol 5.127 6.670 -1.543
SiH4 Silane 3.238 4.777 -1.540
C3H6 Cyclopropane 4.102 5.640 -1.538
CH3NO2 Methane, nitro- 3.298 4.800 -1.502
CH3OCHO methyl formate 3.558 5.050 -1.492
C2H4 Ethylene 2.698 4.188 -1.490
C2H4 Ethylene 2.698 4.188 -1.490
CH3OCH3 Dimethyl ether 3.671 5.160 -1.488
PF5 Phosphorus pentafluoride 2.163 3.650 -1.487
CH3CF3 Ethane, 1,1,1-trifluoro- 2.913 4.400 -1.486
SO2 Sulfur dioxide 2.400 3.882 -1.482
GeF4 Germanium tetrafluoride 2.587 4.050 -1.463
CH3CH2OH Ethanol 3.653 5.112 -1.459
O3 Ozone 1.645 3.079 -1.434
N(CH3)3 Trimethylamine 5.647 7.076 -1.429
SiF4 Silicon tetrafluoride 1.911 3.319 -1.408
Cl Chlorine atom 0.781 2.180 -1.399
Cl Chlorine atom 0.781 2.180 -1.399
CF4 Carbon tetrafluoride 1.451 2.824 -1.374
HCl Hydrogen chloride 1.186 2.515 -1.328
HCl Hydrogen chloride 1.186 2.515 -1.328
CH3NHCH3 Dimethylamine 4.123 5.447 -1.324
PH3 Phosphine 2.928 4.237 -1.309
PH3 Phosphine 2.928 4.237 -1.309
NO2 Nitrogen dioxide 1.611 2.910 -1.300
NO2 Nitrogen dioxide 1.611 2.910 -1.300
Li Lithium atom 23.032 24.330 -1.298
C3H2N2 Malononitrile 4.493 5.790 -1.297
C2H4O Ethylene oxide 3.147 4.431 -1.284
C5H8 Spiropentane 6.769 8.049 -1.280
CHF3 Methane, trifluoro- 1.536 2.801 -1.265
N2O Nitrous oxide 1.744 2.998 -1.253
N2O Nitrous oxide 1.744 2.998 -1.253
HCOOH Formic acid 2.070 3.319 -1.250
C3H8 Propane 4.678 5.921 -1.244
CH3NH2 methyl amine 2.547 3.754 -1.206
CH3NH2 methyl amine 2.547 3.754 -1.206
CH3CN Acetonitrile 3.076 4.280 -1.204
C5H12 Butane, 2-methyl- 7.600 8.770 -1.170
NH3 Ammonia 0.948 2.103 -1.155
NH3 Ammonia 0.948 2.103 -1.155
NF3 Nitrogen trifluoride 1.669 2.810 -1.141
CH2F2 Methane, difluoro- 1.622 2.761 -1.139
C2H6 Ethane 3.129 4.226 -1.097
BF3 Borane, trifluoro- 1.331 2.420 -1.089
CH3OH Methyl alcohol 2.124 3.210 -1.085
Ar Argon atom 0.581 1.664 -1.084
HCN Hydrogen cyanide 1.512 2.593 -1.081
HCN Hydrogen cyanide 1.512 2.593 -1.081
H2CO Formaldehyde 1.693 2.770 -1.077
CH3OH Methyl alcohol 2.135 3.210 -1.075
CH3CHO Acetaldehyde 3.205 4.278 -1.073
C2H6 Ethane 3.200 4.226 -1.026
B Boron atom 2.037 3.030 -0.993
CO2 Carbon dioxide 1.528 2.507 -0.979
CO2 Carbon dioxide 1.528 2.507 -0.979
FCN Cyanogen fluoride 1.657 2.550 -0.893
H2O Water 0.616 1.501 -0.885
C Carbon atom 0.887 1.760 -0.873
CH3F Methyl fluoride 1.679 2.540 -0.860
CH3F Methyl fluoride 1.687 2.540 -0.853
O2 Oxygen diatomic 0.717 1.562 -0.844
NO Nitric oxide 0.876 1.698 -0.823
NO Nitric oxide 0.876 1.698 -0.823
O2 Oxygen diatomic 0.792 1.562 -0.770
O2 Oxygen diatomic 0.792 1.562 -0.770
CH4 Methane 1.705 2.448 -0.743
CH4 Methane 1.707 2.448 -0.741
CO Carbon monoxide 1.240 1.953 -0.714
CO Carbon monoxide 1.240 1.953 -0.714
N2 Nitrogen diatomic 1.017 1.710 -0.693
N2 Nitrogen diatomic 1.019 1.710 -0.691
N2 Nitrogen diatomic 1.019 1.710 -0.691
F2 Fluorine diatomic 0.484 1.160 -0.676
F2 Fluorine diatomic 0.484 1.160 -0.676
N Nitrogen atom 0.444 1.100 -0.656
C10H8 Azulene 14.876 15.520 -0.644
O Oxygen atom 0.179 0.802 -0.623
HF Hydrogen fluoride 0.255 0.800 -0.545
HF Hydrogen fluoride 0.255 0.800 -0.545
F Fluorine atom 0.067 0.557 -0.490
F Fluorine atom 0.067 0.557 -0.490
CO Carbon monoxide 1.510 1.953 -0.443
Be Beryllium atom 5.683 5.600 0.083
Be Beryllium atom 5.683 5.600 0.083
Na Sodium atom 24.556 24.110 0.446
MgO magnesium oxide 7.302 1.750 5.552
CaO Calcium monoxide 13.022 2.841 10.181