National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for PBEPBE/6-311+G(3df,2p)

species name calculated experimental difference
CH3CHClCH2CH3 Butane, 2-chloro- 10.181 12.499 -2.318
CH2ClCH2CH2CH3 Butane, 1-chloro- 10.260 11.301 -1.041
C5H12O 1-Pentanol 10.832 11.581 -0.748
CS2 Carbon disulfide 8.119 8.749 -0.630
TiCl4 Titanium tetrachloride 14.622 15.001 -0.378
PF3 Phosphorus trifluoride 4.039 4.414 -0.375
H Hydrogen atom 0.298 0.667 -0.368
H Hydrogen atom 0.298 0.667 -0.368
O3 Ozone 2.736 3.079 -0.343
C2H4S Thiirane 6.633 6.910 -0.277
CH2CHCHCH2 1,3-Butadiene 8.622 8.881 -0.259
CH3CH2Cl Ethyl chloride 6.354 6.590 -0.235
BCl3 Borane, trichloro- 8.514 8.700 -0.186
HD Deuterium hydride 0.619 0.791 -0.171
H2 Hydrogen diatomic 0.619 0.787 -0.168
H2 Hydrogen diatomic 0.619 0.787 -0.168
H2O Water 1.335 1.501 -0.166
HBr hydrogen bromide 3.451 3.616 -0.165
D2 Deuterium diatomic 0.619 0.783 -0.164
CH2Cl2 Methylene chloride 6.502 6.659 -0.157
C5H12 Propane, 2,2-dimethyl- 10.087 10.240 -0.152
Cl2 Chlorine diatomic 4.471 4.610 -0.139
Cl2 Chlorine diatomic 4.471 4.610 -0.139
NO2 Nitrogen dioxide 2.773 2.910 -0.137
NO2 Nitrogen dioxide 2.773 2.910 -0.137
C3H6 Cyclopropane 5.506 5.640 -0.134
H2S Hydrogen sulfide 3.497 3.631 -0.134
H2S Hydrogen sulfide 3.497 3.631 -0.134
H2CO Formaldehyde 2.653 2.770 -0.117
C2H4O Ethylene oxide 4.323 4.431 -0.108
N2O Nitrous oxide 2.894 2.998 -0.104
N2O Nitrous oxide 2.894 2.998 -0.104
CH3SCH3 Dimethyl sulfide 7.450 7.550 -0.100
Cl Chlorine atom 2.087 2.180 -0.093
O Oxygen atom 0.712 0.802 -0.090
C2H6O2S Dimethyl sulfone 8.313 8.401 -0.088
F Fluorine atom 0.475 0.557 -0.082
F Fluorine atom 0.475 0.557 -0.082
C2H4 Ethylene 4.113 4.188 -0.075
C2H4 Ethylene 4.113 4.188 -0.075
CH2CO Ketene 4.325 4.400 -0.075
OCS Carbonyl sulfide 5.031 5.090 -0.059
NH3 Ammonia 2.044 2.103 -0.059
NH3 Ammonia 2.044 2.103 -0.059
HF Hydrogen fluoride 0.742 0.800 -0.058
HF Hydrogen fluoride 0.742 0.800 -0.058
HCl Hydrogen chloride 2.461 2.515 -0.054
HCl Hydrogen chloride 2.461 2.515 -0.054
CH2F2 Methane, difluoro- 2.709 2.761 -0.052
O2 Oxygen diatomic 1.513 1.562 -0.049
O2 Oxygen diatomic 1.513 1.562 -0.049
C5H10 Cyclopentane 9.123 9.170 -0.047
N2H4 Hydrazine 3.424 3.460 -0.037
HCN Hydrogen cyanide 2.558 2.593 -0.035
HCN Hydrogen cyanide 2.558 2.593 -0.035
C2H2 Acetylene 3.456 3.487 -0.031
Br Bromine atom 3.020 3.050 -0.030
SO2 Sulfur dioxide 3.856 3.882 -0.026
CH3OH Methyl alcohol 3.184 3.210 -0.026
PCl3 Phosphorus trichloride 10.615 10.634 -0.019
CH3CH2OH Ethanol 5.101 5.112 -0.011
F2 Fluorine diatomic 1.160 1.160 0.000
F2 Fluorine diatomic 1.160 1.160 0.000
CH3OCH3 Dimethyl ether 5.160 5.160 0.000
CH3CCH propyne 5.552 5.550 0.002
N Nitrogen atom 1.103 1.100 0.003
CH3F Methyl fluoride 2.548 2.540 0.009
NO Nitric oxide 1.708 1.698 0.009
NO Nitric oxide 1.708 1.698 0.009
SiH4 Silane 4.789 4.777 0.011
SiH4 Silane 4.789 4.777 0.011
CH3CH2SH ethanethiol 7.413 7.380 0.033
CH3CH(NH2)CH3 2-Propanamine 7.804 7.769 0.035
CH3CH2NH2 Ethylamine 5.907 5.870 0.037
CO Carbon monoxide 2.004 1.953 0.051
CO Carbon monoxide 2.004 1.953 0.051
CH4 Methane 2.499 2.448 0.051
CH4 Methane 2.499 2.448 0.051
NH2CH2CH2CH3 1-Propanamine 7.766 7.700 0.066
N2 Nitrogen diatomic 1.782 1.710 0.072
N2 Nitrogen diatomic 1.782 1.710 0.072
C3H8O2 Methane, dimethoxy- 7.775 7.700 0.075
CO2 Carbon dioxide 2.585 2.507 0.078
CO2 Carbon dioxide 2.585 2.507 0.078
C2H6O2 1,2-Ethanediol 5.788 5.710 0.078
C2N2 Cyanogen 5.101 5.015 0.086
C2N2 Cyanogen 5.101 5.015 0.086
NF3 Nitrogen trifluoride 2.897 2.810 0.087
CHF3 Methane, trifluoro- 2.890 2.801 0.089
C2H6 Ethane 4.317 4.226 0.091
BF3 Borane, trifluoro- 2.517 2.420 0.097
CCl2O Phosgene 6.895 6.790 0.105
CH3NO2 Methane, nitro- 4.917 4.800 0.117
CH3CH2CH2CH3 Butane 8.143 8.020 0.123
CH3NH2 methyl amine 3.878 3.754 0.124
CH3NH2 methyl amine 3.878 3.754 0.124
C4H8O Furan, tetrahydro- 8.011 7.880 0.131
C4H10O Methyl propyl ether 8.998 8.860 0.138
C4H4O Furan 7.368 7.230 0.138
Si2H6 disilane 9.551 9.410 0.141
CH3CH2CHO Propanal 6.491 6.350 0.141
CH3COOH Acetic acid 5.291 5.149 0.142
HCOOH Formic acid 3.465 3.319 0.146
C5H10 2-Pentene, (E)- 9.986 9.839 0.146
CH2CHCH3 Propene 6.136 5.990 0.146
C5H5N Pyridine 9.648 9.493 0.155
CH3CH(CH3)CH3 Isobutane 8.170 8.009 0.160
CH3CH(CH3)CH3 Isobutane 8.170 8.009 0.160
CF4 Carbon tetrafluoride 2.995 2.824 0.170
CH3COCH2CH3 2-Butanone 8.373 8.190 0.183
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.219 8.030 0.188
C5H12 Pentane 10.071 9.879 0.192
C2H8N2 Ethylenediamine 7.397 7.200 0.196
CF3Cl Methane, chlorotrifluoro- 4.861 4.650 0.211
CH2C(CH3)CH3 1-Propene, 2-methyl- 8.092 7.880 0.212
CHONH2 formamide 4.292 4.080 0.212
CHOCH2CH2CH3 Butanal 8.398 8.180 0.218
CH3OCHO methyl formate 5.270 5.050 0.220
CH3CF3 Ethane, 1,1,1-trifluoro- 4.647 4.400 0.247
SiF4 Silicon tetrafluoride 3.568 3.319 0.249
C5H11Cl Pentane, 1-chloro- 12.251 12.000 0.251
C5H10O 3-Pentanone 10.185 9.930 0.255
CH3CCCH3 2-Butyne 7.753 7.480 0.272
C4H5N Pyrrole 8.227 7.940 0.288
CH3CHCHCH3 2-Butene, (E)- 8.175 7.880 0.295
CH3COCH3 Acetone 6.565 6.270 0.296
C6H5F Fluorobenzene 10.497 10.200 0.297
C3H8 Propane 6.226 5.921 0.304
CH3CHCl2 Ethane, 1,1-dichloro- 8.482 8.161 0.322
C5H12O Propane, 1-ethoxy- 11.004 10.680 0.324
SF6 Sulfur Hexafluoride 4.817 4.490 0.327
CH2ClCHCl2 1,1,2-trichloroethane 10.590 10.260 0.330
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.485 8.150 0.335
HCOOC2H5 Ethyl formate 7.215 6.880 0.335
CH3SOCH3 Dimethyl sulfoxide 8.307 7.969 0.337
C4H10O 2-Butanol, (.+/-.)- 8.915 8.570 0.345
CH3COOCH3 methyl acetate 7.158 6.811 0.347
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 10.236 9.879 0.357
C4H10O Ethoxy ethane 9.090 8.730 0.360
C6H14 Hexane 12.023 11.630 0.393
CH3CHOHCH3 Isopropyl alcohol 7.068 6.670 0.398
CHOCHCHCH3 2-Butenal 8.905 8.500 0.405
C5H11N Piperidine 10.740 10.320 0.421
C6H5OCH3 Anisole 13.523 13.100 0.424
C4H4O2 2-Oxetanone, 4-methylene- 8.426 8.000 0.426
CH3NHCH3 Dimethylamine 5.875 5.447 0.428
CH3CHO Acetaldehyde 4.707 4.278 0.429
CH2CCH2 allene 6.129 5.690 0.439
CH3CONH2 Acetamide 6.110 5.670 0.441
CH2CCl2 Ethene, 1,1-dichloro- 8.280 7.830 0.450
CF2Cl2 difluorodichloromethane 6.822 6.370 0.451
C6H6 Benzene 10.413 9.959 0.454
CH3CCl3 Ethane, 1,1,1-trichloro- 10.575 10.120 0.456
C6H5CHO benzaldehyde 13.256 12.800 0.456
C6H5OH phenol 11.367 10.909 0.458
C4H8O2 1,4-Dioxane 8.900 8.430 0.470
PF5 Phosphorus pentafluoride 4.123 3.650 0.473
C3H8O3 1,2,3-Propanetriol 8.396 7.860 0.536
CHCl3 Chloroform 8.678 8.129 0.549
CFCl3 Trichloromonofluoromethane 8.803 8.249 0.553
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.565 8.000 0.564
C4H5N (E)-2-Butenenitrile 8.768 8.201 0.567
C3H6O3 1,3,5-Trioxane 7.596 7.020 0.577
SiCl4 Silane, tetrachloro- 11.846 11.269 0.577
C6H10 1-Hexyne 11.480 10.900 0.580
C5H9N Propanenitrile, 2,2-dimethyl- 10.172 9.591 0.582
C4H4S Thiophene 9.648 9.010 0.638
C6H5CH3 toluene 12.558 11.861 0.697
C4H2 Diacetylene 7.572 6.811 0.761
C4H2 Diacetylene 7.572 6.811 0.761
CCl4 Carbon tetrachloride 10.770 10.002 0.768
CHClCCl2 Trichloroethylene 10.523 9.751 0.773
C3H2N2 Malononitrile 6.591 5.790 0.801
C6H5NH2 aniline 12.384 11.581 0.803
C10H8 naphthalene 18.243 17.400 0.843
C6H5CHCH2 Styrene 15.285 14.409 0.875
N(CH3)3 Trimethylamine 7.965 7.076 0.889
C6H5Cl chlorobenzene 12.760 11.861 0.899
C5H8 Spiropentane 8.964 8.049 0.915
C2H5SC2H5 Diethyl sulfide 11.490 10.549 0.940
C6H5NO2 Nitrobenzene 13.379 12.259 1.120
C5H12 Butane, 2-methyl- 10.027 8.770 1.257
MgO magnesium oxide 8.070 1.750 6.320