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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/aug-cc-pVDZ

species name calculated experimental difference
HCCCl Chloroacetylene 5.631    
CH3CHClCH2CH3 Butane, 2-chloro- 10.389 12.499 -2.111
CH2ClCH2CH2CH3 Butane, 1-chloro- 10.480 11.301 -0.820
CH2CHCHCH2 1,3-Butadiene 8.298 8.881 -0.583
CS2 Carbon disulfide 8.185 8.749 -0.563
CSe2 Carbon diselenide 10.752 11.269 -0.518
C5H12O 1-Pentanol 11.155 11.581 -0.426
O3 Ozone 2.763 3.079 -0.316
BCl3 Borane, trichloro- 8.435 8.700 -0.265
BrCN Cyanogen bromide 5.617 5.824 -0.207
HBr hydrogen bromide 3.411 3.616 -0.205
PF3 Phosphorus trifluoride 4.212 4.414 -0.202
Cl2 Chlorine diatomic 4.437 4.610 -0.173
Cl2 Chlorine diatomic 4.437 4.610 -0.173
H2Se Hydrogen selenide 4.612 4.770 -0.158
CH3Br methyl bromide 5.465 5.610 -0.145
CH2Cl2 Methylene chloride 6.523 6.659 -0.137
NO2 Nitrogen dioxide 2.804 2.910 -0.107
NO2 Nitrogen dioxide 2.804 2.910 -0.106
CH3CH2Cl Ethyl chloride 6.494 6.590 -0.096
C2H4S Thiirane 6.818 6.910 -0.092
Ne Neon atom 0.317 0.381 -0.064
N2O Nitrous oxide 2.936 2.998 -0.062
N2O Nitrous oxide 2.936 2.998 -0.062
CH2CHCHCH2 1,3-Butadiene 8.829 8.881 -0.052
O2 Oxygen diatomic 1.520 1.562 -0.042
O2 Oxygen diatomic 1.520 1.562 -0.042
HCl Hydrogen chloride 2.491 2.515 -0.023
H2+ Hydrogen cation 0.455 0.469 -0.015
H2O Water 1.492 1.501 -0.010
H2O Water 1.492 1.501 -0.010
OCS Carbonyl sulfide 5.082 5.090 -0.008
HCN Hydrogen cyanide 2.593 2.593 -0.000
HCN Hydrogen cyanide 2.593 2.593 0.000
F2 Fluorine diatomic 1.161 1.160 0.001
F2 Fluorine diatomic 1.161 1.160 0.001
CH2CO Ketene 4.404 4.400 0.005
H2CO Formaldehyde 2.776 2.770 0.006
Br2 Bromine diatomic 6.443 6.431 0.012
HF Hydrogen fluoride 0.813 0.800 0.013
HF Hydrogen fluoride 0.814 0.800 0.013
H2S Hydrogen sulfide 3.646 3.631 0.016
H2S Hydrogen sulfide 3.646 3.631 0.016
NO Nitric oxide 1.719 1.698 0.021
NO Nitric oxide 1.719 1.698 0.021
CH3Cl Methyl chloride 4.440 4.416 0.024
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.540 6.499 0.040
C3H6 Cyclopropane 5.684 5.640 0.044
CH2F2 Methane, difluoro- 2.805 2.761 0.044
C2H2 Acetylene 3.532 3.487 0.045
CO Carbon monoxide 2.001 1.953 0.048
CO Carbon monoxide 2.001 1.953 0.048
HD Deuterium hydride 0.840 0.791 0.049
H2 Hydrogen diatomic 0.840 0.787 0.052
H2 Hydrogen diatomic 0.840 0.787 0.052
D2 Deuterium diatomic 0.840 0.783 0.057
C2H4O Ethylene oxide 4.489 4.431 0.059
C5H12 Propane, 2,2-dimethyl- 10.301 10.240 0.062
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.570 6.499 0.071
C2H4 Ethylene 4.259 4.188 0.071
CCl2O Phosgene 6.876 6.790 0.086
CO2 Carbon dioxide 2.601 2.507 0.093
N2 Nitrogen diatomic 1.807 1.710 0.097
N2 Nitrogen diatomic 1.807 1.710 0.097
PCl3 Phosphorus trichloride 10.754 10.634 0.120
CH3SCH3 Dimethyl sulfide 7.673 7.550 0.123
NH3 Ammonia 2.228 2.103 0.126
NH3 Ammonia 2.229 2.103 0.126
CH3F Methyl fluoride 2.672 2.540 0.132
CH3F Methyl fluoride 2.673 2.540 0.133
NF3 Nitrogen trifluoride 2.948 2.810 0.139
BF3 Borane, trifluoro- 2.565 2.420 0.145
CHF3 Methane, trifluoro- 2.947 2.801 0.146
CH3CCH propyne 5.696 5.550 0.146
C2N2 Cyanogen 5.162 5.015 0.147
C2N2 Cyanogen 5.162 5.015 0.147
CH3OH Methyl alcohol 3.359 3.210 0.149
CH3OH Methyl alcohol 3.359 3.210 0.149
SO2 Sulfur dioxide 4.055 3.882 0.172
CHBr3 bromoform 12.016 11.840 0.177
CH4 Methane 2.628 2.448 0.180
CH4 Methane 2.628 2.448 0.180
AsCl3 Arsenous trichloride 11.556 11.370 0.186
C5H10 Cyclopentane 9.359 9.170 0.189
CF4 Carbon tetrafluoride 3.026 2.824 0.201
CH3CH2OH Ethanol 5.315 5.112 0.202
N2H4 Hydrazine 3.663 3.460 0.203
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.249 8.030 0.218
PBr3 Phosphorus tribromide 14.599 14.380 0.219
CF3Cl Methane, chlorotrifluoro- 4.873 4.650 0.223
HCOOH Formic acid 3.549 3.319 0.229
CH3NO2 Methane, nitro- 5.040 4.800 0.240
CH3OCH3 Dimethyl ether 5.404 5.160 0.244
C2H6 Ethane 4.485 4.226 0.259
CH3CH2SH ethanethiol 7.643 7.380 0.263
CH3CH2NH2 Ethylamine 6.134 5.870 0.264
SiH4 Silane 5.047 4.777 0.269
CH3COOH Acetic acid 5.421 5.149 0.272
SiH4 Silane 5.052 4.777 0.275
CH3CH(NH2)CH3 2-Propanamine 8.045 7.769 0.275
C2H6 Ethane 4.502 4.226 0.276
C4H4O Furan 7.517 7.230 0.287
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.709 8.401 0.309
C2H6O2 1,2-Ethanediol 6.029 5.710 0.319
C5H8O Cyclopentanone 9.571 9.250 0.322
CH3CN Acetonitrile 4.604 4.280 0.324
CH3CH2SH ethanethiol 7.708 7.380 0.328
CH3CH2CHO Propanal 6.679 6.350 0.330
CH3CH2COOH Propanoic Acid 7.291 6.960 0.330
CH2CHCH3 Propene 6.320 5.990 0.331
CH3NH2 methyl amine 4.086 3.754 0.333
CH3NH2 methyl amine 4.086 3.754 0.333
C5H5N Pyridine 9.828 9.493 0.335
CH3CF3 Ethane, 1,1,1-trifluoro- 4.746 4.400 0.346
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.502 8.150 0.352
CH2ClCH2OH 2-Chloroethanol 7.235 6.880 0.355
C4H8O Furan, tetrahydro- 8.237 7.880 0.356
CH3OCHO methyl formate 5.415 5.050 0.365
CHONH2 formamide 4.449 4.080 0.369
CHONH2 formamide 4.450 4.080 0.370
CHONH2 formamide 4.451 4.080 0.371
CH3CH2CH2CH3 Butane 8.392 8.020 0.372
CH3CH(CH3)CH3 Isobutane 8.395 8.009 0.385
CH2ClCHCl2 1,1,2-trichloroethane 10.651 10.260 0.390
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.460 8.049 0.411
CH3CHCl2 Ethane, 1,1-dichloro- 8.572 8.161 0.411
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.412 8.000 0.411
C5H10 2-Pentene, (E)- 10.257 9.839 0.417
C6H12 hex-1-ene 12.069 11.650 0.418
CH2C(CH3)CH3 1-Propene, 2-methyl- 8.308 7.880 0.427
C4H10O Methyl propyl ether 9.289 8.860 0.429
C2H6O2S Dimethyl sulfone 8.830 8.401 0.430
CF2Cl2 difluorodichloromethane 6.802 6.370 0.431
C2H8N2 Ethylenediamine 7.635 7.200 0.435
CHOCH2CH2CH3 Butanal 8.627 8.180 0.447
CH3COCH3 Acetone 6.725 6.270 0.455
PH3 Phosphine 4.695 4.237 0.458
GeF4 Germanium tetrafluoride 4.523 4.050 0.473
C5H12 Pentane 10.356 9.879 0.477
C4H5N Pyrrole 8.419 7.940 0.479
CH2CCl2 Ethene, 1,1-dichloro- 8.311 7.830 0.481
CH3CCl3 Ethane, 1,1,1-trichloro- 10.606 10.120 0.486
C5H10O 3-Pentanone 10.418 9.930 0.489
CH3CCCH3 2-Butyne 7.979 7.480 0.499
Si2H6 disilane 9.910 9.410 0.500
CFCl3 Trichloromonofluoromethane 8.753 8.249 0.504
SiF4 Silicon tetrafluoride 3.825 3.319 0.506
C5H11Cl Pentane, 1-chloro- 12.512 12.000 0.512
CHCl3 Chloroform 8.646 8.129 0.516
C3H8 Propane 6.442 5.921 0.521
HCOOC2H5 Ethyl formate 7.403 6.880 0.522
CH3COOCH3 methyl acetate 7.346 6.811 0.536
CH3CHCHCH3 2-Butene, (E)- 8.418 7.880 0.538
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 10.427 9.879 0.548
C4H10O 2-Butanol, (.+/-.)- 9.144 8.570 0.575
C4H4O2 2-Oxetanone, 4-methylene- 8.577 8.000 0.577
CH3CHO Acetaldehyde 4.858 4.278 0.580
GeCl4 Germanium Tetrachloride 13.072 12.490 0.582
CH2CCH2 allene 6.286 5.690 0.596
C4H10O 1-Butanol 9.177 8.570 0.607
CH3CHOHCH3 Isopropyl alcohol 7.278 6.670 0.608
C5H10O 2-Pentanone 10.542 9.930 0.612
CHOCHCHCH3 2-Butenal 9.122 8.500 0.622
CH3CONH2 Acetamide 6.298 5.670 0.628
CO Carbon monoxide 2.583 1.953 0.630
C6H6 Benzene 10.624 9.959 0.664
C5H12O Propane, 1-ethoxy- 11.346 10.680 0.666
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.668 8.000 0.668
C4H10O Ethoxy ethane 9.400 8.730 0.670
CH3SOCH3 Dimethyl sulfoxide 8.652 7.969 0.683
C6H5OH phenol 11.594 10.909 0.684
CCl4 Carbon tetrachloride 10.691 10.002 0.689
CH3NHCH3 Dimethylamine 6.136 5.447 0.689
C6H5CHO benzaldehyde 13.492 12.800 0.692
C6H12 hex-1-ene 12.345 11.650 0.695
SF6 Sulfur Hexafluoride 5.195 4.490 0.705
C6H14 Hexane 12.344 11.630 0.714
C4H8O2 1,4-Dioxane 9.148 8.430 0.718
C4H8O2 Ethyl acetate 9.348 8.620 0.728
C4H5N (E)-2-Butenenitrile 8.943 8.201 0.743
C3H7ONO Propyl nitrite 9.250 8.500 0.750
C5H9N Propanenitrile, 2,2-dimethyl- 10.344 9.591 0.753
CHClCCl2 Trichloroethylene 10.506 9.751 0.755
C3H6O3 1,3,5-Trioxane 7.776 7.020 0.756
SiCl4 Silane, tetrachloro- 12.032 11.269 0.762
PF5 Phosphorus pentafluoride 4.413 3.650 0.764
C3H8O3 1,2,3-Propanetriol 8.626 7.860 0.766
C4H4S Thiophene 9.819 9.010 0.810
C6H10 1-Hexyne 11.752 10.900 0.852
C3H2N2 Malononitrile 6.680 5.790 0.890
C4H2 Diacetylene 7.707 6.811 0.896
C4H2 Diacetylene 7.707 6.811 0.896
C4H2 Diacetylene 7.707 6.811 0.897
C6H5Cl chlorobenzene 12.911 11.861 1.050
C6H5NH2 aniline 12.637 11.581 1.056
C5H8 Spiropentane 9.178 8.049 1.129
C10H8 naphthalene 18.559 17.400 1.159
C6H5CHCH2 Styrene 15.574 14.409 1.164
N(CH3)3 Trimethylamine 8.292 7.076 1.216
C2H5SC2H5 Diethyl sulfide 11.813 10.549 1.264
C6H5NO2 Nitrobenzene 13.634 12.259 1.374
C5H12 Butane, 2-methyl- 10.270 8.770 1.501
C6H4Cl2 1,3-dichlorobenzene 15.310 13.729 1.580
C10H8 Azulene 20.125 15.520 4.605
MgO magnesium oxide 8.187 1.750 6.437