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

Comparison of polarizabilities for B3PW91/aug-cc-pVDZ

species name calculated experimental difference
CH3CHClCH2CH3 Butane, 2-chloro- 9.877 12.499 -2.622
Li Lithium atom 22.001 24.330 -2.329
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.975 11.301 -1.326
C5H12O 1-Pentanol 10.538 11.581 -1.043
CS2 Carbon disulfide 8.040 8.749 -0.709
BCl3 Borane, trichloro- 8.088 8.700 -0.612
PF3 Phosphorus trifluoride 3.908 4.414 -0.506
C5H12 Propane, 2,2-dimethyl- 9.777 10.240 -0.462
O3 Ozone 2.632 3.079 -0.448
BrCN Cyanogen bromide 5.391 5.824 -0.433
CH2Cl2 Methylene chloride 6.251 6.659 -0.409
CH3CH2Cl Ethyl chloride 6.204 6.590 -0.386
CHBr3 bromoform 11.455 11.840 -0.385
CH2CHCHCH2 1,3-Butadiene 8.498 8.881 -0.383
PCl3 Phosphorus trichloride 10.280 10.634 -0.353
C2H4S Thiirane 6.574 6.910 -0.336
CH3Br methyl bromide 5.278 5.610 -0.332
AsCl3 Arsenous trichloride 11.049 11.370 -0.321
HBr hydrogen bromide 3.316 3.616 -0.300
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.207 6.499 -0.293
Cl2 Chlorine diatomic 4.338 4.610 -0.273
Cl2 Chlorine diatomic 4.338 4.610 -0.273
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.233 6.499 -0.267
C5H10 Cyclopentane 8.907 9.170 -0.262
NO2 Nitrogen dioxide 2.674 2.910 -0.236
NO2 Nitrogen dioxide 2.674 2.910 -0.236
CCl2O Phosgene 6.558 6.790 -0.232
CH3SCH3 Dimethyl sulfide 7.339 7.550 -0.211
CH3CH(NH2)CH3 2-Propanamine 7.566 7.769 -0.204
C3H6 Cyclopropane 5.448 5.640 -0.192
Cl Chlorine atom 1.988 2.180 -0.192
Cl Chlorine atom 1.988 2.180 -0.192
C3H8O2 Methane, dimethoxy- 7.509 7.700 -0.191
Ar Argon atom 1.483 1.664 -0.181
N2O Nitrous oxide 2.818 2.998 -0.180
N2O Nitrous oxide 2.818 2.998 -0.180
C2H4O Ethylene oxide 4.253 4.431 -0.178
C2H6O2S Dimethyl sulfone 8.226 8.401 -0.175
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.231 8.401 -0.169
CH2CO Ketene 4.232 4.400 -0.167
CH2F2 Methane, difluoro- 2.609 2.761 -0.152
H2CO Formaldehyde 2.619 2.770 -0.151
NH2CH2CH2CH3 1-Propanamine 7.551 7.700 -0.149
OCS Carbonyl sulfide 4.945 5.090 -0.146
CH3Cl Methyl chloride 4.281 4.416 -0.135
NF3 Nitrogen trifluoride 2.683 2.810 -0.126
H2O Water 1.375 1.501 -0.126
O Oxygen atom 0.677 0.802 -0.125
CH3CH2NH2 Ethylamine 5.746 5.870 -0.123
CH2ClCHCl2 1,1,2-trichloroethane 10.138 10.260 -0.123
CH3COCH2CH3 2-Butanone 8.074 8.190 -0.116
F Fluorine atom 0.445 0.557 -0.112
F Fluorine atom 0.445 0.557 -0.112
C5H11Cl Pentane, 1-chloro- 11.888 12.000 -0.112
C4H10O Methyl propyl ether 8.755 8.860 -0.105
C4H8O Furan, tetrahydro- 7.776 7.880 -0.104
CH3CH2OH Ethanol 5.009 5.112 -0.103
H2S Hydrogen sulfide 3.532 3.631 -0.099
H2S Hydrogen sulfide 3.532 3.631 -0.099
HCl Hydrogen chloride 2.417 2.515 -0.098
HCl Hydrogen chloride 2.417 2.515 -0.098
HCN Hydrogen cyanide 2.497 2.593 -0.097
HCN Hydrogen cyanide 2.497 2.593 -0.097
O2 Oxygen diatomic 1.467 1.562 -0.095
O2 Oxygen diatomic 1.467 1.562 -0.095
CH3CCH propyne 5.458 5.550 -0.092
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.939 8.030 -0.091
CH3OCH3 Dimethyl ether 5.073 5.160 -0.087
C5H10O 3-Pentanone 9.843 9.930 -0.087
CHF3 Methane, trifluoro- 2.718 2.801 -0.083
CH3COOH Acetic acid 5.067 5.149 -0.082
C2H8N2 Ethylenediamine 7.121 7.200 -0.079
C2N2 Cyanogen 4.938 5.015 -0.077
C2N2 Cyanogen 4.938 5.015 -0.077
CF3Cl Methane, chlorotrifluoro- 4.581 4.650 -0.069
CH3CH2SH ethanethiol 7.310 7.380 -0.069
BF3 Borane, trifluoro- 2.351 2.420 -0.068
CH3CH2CHO Propanal 6.285 6.350 -0.065
C2H6O2 1,2-Ethanediol 5.646 5.710 -0.064
C2H4 Ethylene 4.125 4.188 -0.063
C2H4 Ethylene 4.125 4.188 -0.063
C2H2 Acetylene 3.424 3.487 -0.062
NO Nitric oxide 1.636 1.698 -0.062
NO Nitric oxide 1.636 1.698 -0.062
C5H10 2-Pentene, (E)- 9.779 9.839 -0.061
SO2 Sulfur dioxide 3.823 3.882 -0.060
C5H11N Piperidine 10.263 10.320 -0.057
CH3NO2 Methane, nitro- 4.747 4.800 -0.053
N2H4 Hydrazine 3.408 3.460 -0.053
HF Hydrogen fluoride 0.749 0.800 -0.051
HF Hydrogen fluoride 0.749 0.800 -0.051
CHOCH2CH2CH3 Butanal 8.129 8.180 -0.051
F2 Fluorine diatomic 1.112 1.160 -0.049
F2 Fluorine diatomic 1.112 1.160 -0.049
CH3OH Methyl alcohol 3.163 3.210 -0.047
N Nitrogen atom 1.056 1.100 -0.044
C5H5N Pyridine 9.451 9.493 -0.042
CO Carbon monoxide 1.914 1.953 -0.039
CO Carbon monoxide 1.914 1.953 -0.039
C5H12 Pentane 9.844 9.879 -0.036
CH3CH2CH2CH3 Butane 7.985 8.020 -0.035
CH3CH(CH3)CH3 Isobutane 7.975 8.009 -0.034
CH3CH(CH3)CH3 Isobutane 7.975 8.009 -0.034
CF4 Carbon tetrafluoride 2.791 2.824 -0.033
CO2 Carbon dioxide 2.474 2.507 -0.033
CO2 Carbon dioxide 2.474 2.507 -0.033
HCOOH Formic acid 3.289 3.319 -0.030
H2+ Hydrogen cation 0.441 0.469 -0.029
C4H4O Furan 7.207 7.230 -0.023
NH3 Ammonia 2.080 2.103 -0.023
NH3 Ammonia 2.080 2.103 -0.023
CH2ClCH2OH 2-Chloroethanol 6.863 6.880 -0.017
CH3F Methyl fluoride 2.524 2.540 -0.016
CH3F Methyl fluoride 2.524 2.540 -0.016
CH3CCl3 Ethane, 1,1,1-trichloro- 10.104 10.120 -0.016
C5H10O 2-Pentanone 9.938 9.930 0.008
CH3CHCl2 Ethane, 1,1-dichloro- 8.169 8.161 0.008
C Carbon atom 1.773 1.760 0.013
C5H12O Propane, 1-ethoxy- 10.694 10.680 0.015
HD Deuterium hydride 0.807 0.791 0.016
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.167 8.150 0.016
H2 Hydrogen diatomic 0.807 0.787 0.020
H2 Hydrogen diatomic 0.807 0.787 0.020
D2 Deuterium diatomic 0.807 0.783 0.024
CH3OCHO methyl formate 5.074 5.050 0.024
CHONH2 formamide 4.106 4.080 0.026
H Hydrogen atom 0.694 0.667 0.027
H Hydrogen atom 0.694 0.667 0.027
N2 Nitrogen diatomic 1.737 1.710 0.027
N2 Nitrogen diatomic 1.737 1.710 0.027
N2 Nitrogen diatomic 1.737 1.710 0.027
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.908 9.879 0.028
C5H11N Piperidine 10.349 10.320 0.030
CH3CF3 Ethane, 1,1,1-trifluoro- 4.433 4.400 0.033
CH3COCH3 Acetone 6.309 6.270 0.040
C4H10O 2-Butanol, (.+/-.)- 8.621 8.570 0.051
SiH4 Silane 4.832 4.777 0.054
SiH4 Silane 4.832 4.777 0.054
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.936 7.880 0.056
C6H5F Fluorobenzene 10.264 10.200 0.064
C6H5CHO benzaldehyde 12.869 12.800 0.069
Si2H6 disilane 9.481 9.410 0.072
CH4 Methane 2.520 2.448 0.072
CH4 Methane 2.521 2.448 0.073
CH2CHCH3 Propene 6.063 5.990 0.073
HCOOC2H5 Ethyl formate 6.954 6.880 0.074
CF2Cl2 difluorodichloromethane 6.449 6.370 0.078
C2H6 Ethane 4.308 4.226 0.082
CFCl3 Trichloromonofluoromethane 8.337 8.249 0.087
CH3COOCH3 methyl acetate 6.898 6.811 0.087
C4H8O2 1,4-Dioxane 8.518 8.430 0.088
C6H14 Hexane 11.723 11.630 0.094
CH3SOCH3 Dimethyl sulfoxide 8.072 7.969 0.102
CH3NH2 methyl amine 3.857 3.754 0.103
CH3NH2 methyl amine 3.857 3.754 0.103
CH3CCCH3 2-Butyne 7.585 7.480 0.104
C4H10O Ethoxy ethane 8.846 8.730 0.117
CH3CN Acetonitrile 4.399 4.280 0.119
CHOCHCHCH3 2-Butenal 8.622 8.500 0.122
CHCl3 Chloroform 8.254 8.129 0.125
C4H4O2 2-Oxetanone, 4-methylene- 8.125 8.000 0.125
C4H5N Pyrrole 8.076 7.940 0.136
SiF4 Silicon tetrafluoride 3.463 3.319 0.144
CH3CHCHCH3 2-Butene, (E)- 8.032 7.880 0.152
CH2CCl2 Ethene, 1,1-dichloro- 7.986 7.830 0.156
CH3CHOHCH3 Isopropyl alcohol 6.842 6.670 0.173
C3H8O3 1,2,3-Propanetriol 8.043 7.860 0.183
CH3CONH2 Acetamide 5.857 5.670 0.187
C6H5OH phenol 11.098 10.909 0.189
SiCl4 Silane, tetrachloro- 11.478 11.269 0.208
CCl4 Carbon tetrachloride 10.212 10.002 0.210
B Boron atom 3.245 3.030 0.215
C3H8 Propane 6.140 5.921 0.218
SF6 Sulfur Hexafluoride 4.708 4.490 0.218
C3H6O3 1,3,5-Trioxane 7.246 7.020 0.226
Na Sodium atom 24.337 24.110 0.227
C5H9N Propanenitrile, 2,2-dimethyl- 9.837 9.591 0.246
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.259 8.000 0.258
CH3CHO Acetaldehyde 4.538 4.278 0.260
C6H10 1-Hexyne 11.174 10.900 0.274
C6H6 Benzene 10.262 9.959 0.303
C4H5N (E)-2-Butenenitrile 8.509 8.201 0.308
PH3 Phosphine 4.545 4.237 0.308
PH3 Phosphine 4.545 4.237 0.308
CH3NHCH3 Dimethylamine 5.765 5.447 0.318
CHClCCl2 Trichloroethylene 10.079 9.751 0.328
PF5 Phosphorus pentafluoride 4.009 3.650 0.359
CH2CCH2 allene 6.087 5.690 0.397
C6H5CH3 toluene 12.303 11.861 0.442
C10H8 naphthalene 17.850 17.400 0.450
C4H4S Thiophene 9.473 9.010 0.463
C6H5NH2 aniline 12.070 11.581 0.490
C6H5CHCH2 Styrene 14.924 14.409 0.515
C6H5Cl chlorobenzene 12.418 11.861 0.558
C4H2 Diacetylene 7.392 6.811 0.581
C4H2 Diacetylene 7.392 6.811 0.581
C3H2N2 Malononitrile 6.373 5.790 0.584
N(CH3)3 Trimethylamine 7.739 7.076 0.663
C5H8 Spiropentane 8.739 8.049 0.689
C2H5SC2H5 Diethyl sulfide 11.240 10.549 0.691
C6H5NO2 Nitrobenzene 12.984 12.259 0.725
Be Beryllium atom 6.356 5.600 0.756
Be Beryllium atom 6.356 5.600 0.756
C5H12 Butane, 2-methyl- 9.758 8.770 0.988
MgO magnesium oxide 8.246 1.750 6.496