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 SVWN/3-21G

species name calculated experimental difference
HCCCl Chloroacetylene 3.209    
NaLi lithium sodium 33.547 39.999 -6.453
C16H10 Pyrene 24.026 29.720 -5.694
CHBr3 bromoform 6.775 11.840 -5.065
CH3CHClCH2CH3 Butane, 2-chloro- 7.479 12.499 -5.020
C14H10 Anthracene 21.761 26.700 -4.939
TiCl4 Titanium tetrachloride 10.487 15.001 -4.513
CSe2 Carbon diselenide 6.945 11.269 -4.325
PBr3 Phosphorus tribromide 10.355 14.380 -4.025
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.515 11.301 -3.785
C10H8 naphthalene 13.780 17.400 -3.620
(CH3)3CC(CH3)3 tetramethylbutane 12.060 15.610 -3.550
(CH3)3CC(CH3)3 tetramethylbutane 12.060 15.610 -3.550
Br2 Bromine diatomic 2.957 6.431 -3.474
BCl3 Borane, trichloro- 5.421 8.700 -3.279
CH2ClCHCl2 1,1,2-trichloroethane 7.034 10.260 -3.227
C9H20 Nonane 14.156 17.370 -3.214
C5H12O 1-Pentanol 8.377 11.581 -3.204
CH2CHCHCH2 1,3-Butadiene 5.684 8.881 -3.196
CS2 Carbon disulfide 5.633 8.749 -3.116
C6H5CHCH2 Styrene 11.304 14.409 -3.105
C6H4Cl2 1,3-dichlorobenzene 10.649 13.729 -3.080
C6H5CHO benzaldehyde 9.731 12.800 -3.070
C6H5OCH3 Anisole 10.083 13.100 -3.017
CH3CCl3 Ethane, 1,1,1-trichloro- 7.127 10.120 -2.993
CCl4 Carbon tetrachloride 7.014 10.002 -2.988
CHClCCl2 Trichloroethylene 6.775 9.751 -2.976
AsCl3 Arsenous trichloride 8.443 11.370 -2.927
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.158 8.030 -2.873
C5H11Cl Pentane, 1-chloro- 9.129 12.000 -2.871
C6H5Cl chlorobenzene 9.016 11.861 -2.845
C6H15N triethylamine 10.539 13.380 -2.841
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.567 8.401 -2.834
CH2CHCHCH2 1,3-Butadiene 6.122 8.881 -2.759
C12H10 biphenyl 16.898 19.640 -2.742
C6H5NH2 aniline 8.850 11.581 -2.731
SiCl4 Silane, tetrachloro- 8.551 11.269 -2.718
BrCN Cyanogen bromide 3.108 5.824 -2.716
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.451 8.150 -2.699
CH2Cl2 Methylene chloride 3.968 6.659 -2.691
C6H5OH phenol 8.223 10.909 -2.687
C8H18 Octane 12.568 15.239 -2.671
CHCl3 Chloroform 5.459 8.129 -2.671
CFCl3 Trichloromonofluoromethane 5.589 8.249 -2.661
C6H5F Fluorobenzene 7.543 10.200 -2.657
CH3Br methyl bromide 2.958 5.610 -2.652
C6H4O2 parabenzoquinone 8.579 11.229 -2.650
CF3Br Bromotrifluoromethane 3.058 5.650 -2.592
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.421 8.000 -2.579
C5H5N Pyridine 6.934 9.493 -2.559
C6H5CH3 toluene 9.315 11.861 -2.546
C5H12 Propane, 2,2-dimethyl- 7.724 10.240 -2.515
CH2CCl2 Ethene, 1,1-dichloro- 5.322 7.830 -2.508
CH3CHCl2 Ethane, 1,1-dichloro- 5.667 8.161 -2.493
C6H5NO2 Nitrobenzene 9.776 12.259 -2.483
C6H12 hex-1-ene 9.172 11.650 -2.479
C6H12 hex-1-ene 9.172 11.650 -2.479
C6H6 Benzene 7.503 9.959 -2.456
CHFCl2 fluorodichloromethane 4.159 6.611 -2.451
HBr hydrogen bromide 1.165 3.616 -2.450
PCl3 Phosphorus trichloride 8.205 10.634 -2.429
H2Se Hydrogen selenide 2.348 4.770 -2.422
C4H5N Pyrrole 5.522 7.940 -2.418
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.481 9.879 -2.398
C6H10 1-Hexyne 8.511 10.900 -2.390
C7H16 heptane 10.985 13.371 -2.386
CCl2O Phosgene 4.413 6.790 -2.377
Cl2 Chlorine diatomic 2.337 4.610 -2.273
Cl2 Chlorine diatomic 2.337 4.610 -2.273
C6H10O cyclohexanone 8.794 11.061 -2.266
CH3CH2Cl Ethyl chloride 4.345 6.590 -2.245
CF2Cl2 difluorodichloromethane 4.142 6.370 -2.228
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.775 8.000 -2.226
C6H5CN phenyl cyanide 9.760 11.981 -2.221
C6H14 Hexane 9.413 11.630 -2.216
CH3SCH3 Dimethyl sulfide 5.336 7.550 -2.214
C4H4O Furan 5.021 7.230 -2.209
C5H10O 3-Pentanone 7.725 9.930 -2.204
C3H7OC3H7 di-n-propyl ether 10.028 12.219 -2.191
C2H8N2 Ethylenediamine 5.013 7.200 -2.187
C5H10 2-Pentene, (E)- 7.671 9.839 -2.169
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.333 6.499 -2.166
C5H10O 2-Pentanone 7.782 9.930 -2.148
C2H4S Thiirane 4.773 6.910 -2.137
C4H4S Thiophene 6.879 9.010 -2.131
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.371 6.499 -2.128
C5H12O Propane, 1-ethoxy- 8.567 10.680 -2.113
CH3CH2SH ethanethiol 5.268 7.380 -2.112
C3H7OC3H7 di-n-propyl ether 10.127 12.219 -2.092
CH3CH2SH ethanethiol 5.288 7.380 -2.091
CH2CHCH2CH2CH3 1-pentene 7.577 9.650 -2.073
CH2ClCH2OH 2-Chloroethanol 4.822 6.880 -2.059
C5H8O Cyclopentanone 7.211 9.250 -2.039
C5H11N Piperidine 8.282 10.320 -2.038
C5H12 Pentane 7.848 9.879 -2.031
C4H6O2 2,3-Butanedione 6.180 8.201 -2.020
CH3CH(NH2)CH3 2-Propanamine 5.755 7.769 -2.015
NH2CH2CH2CH3 1-Propanamine 5.688 7.700 -2.011
C5H10 Cyclopentane 7.192 9.170 -1.978
C4H2 Diacetylene 4.840 6.811 -1.970
CH3COCH2CH3 2-Butanone 6.231 8.190 -1.960
C5H11N Piperidine 8.361 10.320 -1.959
C4H10O Methyl propyl ether 6.920 8.860 -1.940
CHOCHCHCH3 2-Butenal 6.564 8.500 -1.936
C5H9N Propanenitrile, 2,2-dimethyl- 7.688 9.591 -1.903
CF3Cl Methane, chlorotrifluoro- 2.751 4.650 -1.899
CHOCH2CH2CH3 Butanal 6.293 8.180 -1.887
OCS Carbonyl sulfide 3.213 5.090 -1.877
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.007 7.880 -1.874
C2H5SC2H5 Diethyl sulfide 8.685 10.549 -1.864
C3H7NO dimethylformamide 5.954 7.809 -1.856
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.198 8.049 -1.851
Si2H6 disilane 7.559 9.410 -1.851
CH2CHCH2CH3 1-Butene 5.986 7.830 -1.844
C4H4O2 2-Oxetanone, 4-methylene- 6.161 8.000 -1.840
CH3CH2COOH Propanoic Acid 5.124 6.960 -1.836
CH3CCH propyne 3.721 5.550 -1.829
SeF6 Selenium hexafluoride 3.498 5.320 -1.822
C4H10O 2-Butanol, (.+/-.)- 6.757 8.570 -1.812
CH2CHCHO Acrolein 4.582 6.379 -1.798
C3H8O3 1,2,3-Propanetriol 6.078 7.860 -1.782
PF3 Phosphorus trifluoride 2.647 4.414 -1.767
CH3CCCH3 2-Butyne 5.714 7.480 -1.766
C4H8O2 Ethyl acetate 6.855 8.620 -1.765
CH3CH2CH2CH3 Butane 6.261 8.020 -1.759
C4H10O 1-Butanol 6.822 8.570 -1.748
CH3CH(CH3)CH3 Isobutane 6.268 8.009 -1.742
CH3Cl Methyl chloride 2.681 4.416 -1.735
C4H5N (E)-2-Butenenitrile 6.477 8.201 -1.723
C3H8O2 Methane, dimethoxy- 5.978 7.700 -1.722
C4H10O Ethoxy ethane 7.017 8.730 -1.712
CH2CO Ketene 2.707 4.400 -1.693
CH3CHCHCH3 2-Butene, (E)- 6.191 7.880 -1.689
CH3CH2NH2 Ethylamine 4.198 5.870 -1.671
H2S Hydrogen sulfide 1.961 3.631 -1.670
CH2FCl fluorochloromethane 2.844 4.509 -1.665
CH3SOCH3 Dimethyl sulfoxide 6.309 7.969 -1.660
C3H7ONO Propyl nitrite 6.842 8.500 -1.658
C3H7ONO Propyl nitrite 6.844 8.500 -1.656
C2H6O2S Dimethyl sulfone 6.763 8.401 -1.637
C4H8O Furan, tetrahydro- 6.257 7.880 -1.624
CH3CONH2 Acetamide 4.050 5.670 -1.619
C2N2 Cyanogen 3.417 5.015 -1.598
CH3CH2CHO Propanal 4.757 6.350 -1.592
C2H2 Acetylene 1.898 3.487 -1.589
CH3COOCH3 methyl acetate 5.229 6.811 -1.582
CH2CHCH3 Propene 4.412 5.990 -1.577
HCOOC2H5 Ethyl formate 5.304 6.880 -1.576
CHF2Cl difluorochloromethane 2.867 4.440 -1.573
HCl Hydrogen chloride 0.945 2.515 -1.570
N2H4 Hydrazine 1.900 3.460 -1.560
C2H5CN ethyl cyanide 4.682 6.240 -1.558
C4H8O2 1,4-Dioxane 6.877 8.430 -1.553
CH3COCH3 Acetone 4.754 6.270 -1.516
CH3COOH Acetic acid 3.640 5.149 -1.509
C2H6O2 1,2-Ethanediol 4.203 5.710 -1.507
C3H6 Cyclopropane 4.141 5.640 -1.499
CH2CCH2 allene 4.206 5.690 -1.484
C3H6O3 1,3,5-Trioxane 5.536 7.020 -1.483
O3 Ozone 1.607 3.079 -1.472
CH3NO2 Methane, nitro- 3.340 4.800 -1.460
C2H4 Ethylene 2.735 4.188 -1.453
Ar Argon atom 0.212 1.664 -1.452
CHONH2 formamide 2.641 4.080 -1.439
CHONH2 formamide 2.641 4.080 -1.439
CHONH2 formamide 2.641 4.080 -1.439
CH3CF3 Ethane, 1,1,1-trifluoro- 3.005 4.400 -1.395
CH3CHOHCH3 Isopropyl alcohol 5.278 6.670 -1.392
C3H7OH 1-Propanol 5.280 6.670 -1.390
CH3OCHO methyl formate 3.681 5.050 -1.369
CH3OCH3 Dimethyl ether 3.811 5.160 -1.348
SiH4 Silane 3.436 4.777 -1.341
SiH4 Silane 3.436 4.777 -1.341
CH3CH2OH Ethanol 3.782 5.112 -1.330
CF4 Carbon tetrafluoride 1.502 2.824 -1.322
N2O Nitrous oxide 1.752 2.998 -1.245
SO2 Sulfur dioxide 2.651 3.882 -1.231
N(CH3)3 Trimethylamine 5.854 7.076 -1.222
C2H4O Ethylene oxide 3.213 4.431 -1.218
C5H8 Spiropentane 6.842 8.049 -1.208
CHF3 Methane, trifluoro- 1.611 2.801 -1.190
C3H2N2 Malononitrile 4.600 5.790 -1.189
NH3 Ammonia 0.923 2.103 -1.179
CH3NHCH3 Dimethylamine 4.286 5.447 -1.161
PH3 Phosphine 3.075 4.237 -1.161
HCOOH Formic acid 2.171 3.319 -1.149
C3H8 Propane 4.775 5.921 -1.147
SF6 Sulfur Hexafluoride 3.346 4.490 -1.144
CH3COCH3 Acetone 5.146 6.270 -1.124
CH3CN Acetonitrile 3.156 4.280 -1.123
CH3NH2 methyl amine 2.630 3.754 -1.123
NF3 Nitrogen trifluoride 1.701 2.810 -1.109
HCN Hydrogen cyanide 1.532 2.593 -1.061
SiF4 Silicon tetrafluoride 2.259 3.319 -1.061
CH2F2 Methane, difluoro- 1.707 2.761 -1.054
C2H6 Ethane 3.181 4.226 -1.045
H2CO Formaldehyde 1.770 2.770 -0.999
BF3 Borane, trifluoro- 1.422 2.420 -0.998
C5H12 Butane, 2-methyl- 7.776 8.770 -0.994
PF5 Phosphorus pentafluoride 2.659 3.650 -0.991
CH3OH Methyl alcohol 2.224 3.210 -0.985
CH3OH Methyl alcohol 2.224 3.210 -0.985
C2H6 Ethane 3.258 4.226 -0.968
CH3CHO Acetaldehyde 3.320 4.278 -0.958
CO2 Carbon dioxide 1.555 2.507 -0.953
CO2 Carbon dioxide 1.555 2.507 -0.953
B Boron atom 2.101 3.030 -0.929
H2O Water 0.640 1.501 -0.861
FCN Cyanogen fluoride 1.690 2.550 -0.860
O2 Oxygen diatomic 0.768 1.562 -0.794
CH3F Methyl fluoride 1.759 2.540 -0.781
CH3F Methyl fluoride 1.759 2.540 -0.781
F2 Fluorine diatomic 0.451 1.160 -0.709
F2 Fluorine diatomic 0.451 1.160 -0.709
CH4 Methane 1.742 2.448 -0.706
CO Carbon monoxide 1.260 1.953 -0.693
N2 Nitrogen diatomic 1.029 1.710 -0.681
N2 Nitrogen diatomic 1.029 1.710 -0.681
N Nitrogen atom 0.456 1.100 -0.644
O Oxygen atom 0.182 0.802 -0.620
Li Lithium atom 23.717 24.330 -0.613
HF Hydrogen fluoride 0.261 0.800 -0.539
C10H8 Azulene 15.069 15.520 -0.451
Be Beryllium atom 5.897 5.600 0.297
MgO magnesium oxide 6.518 1.750 4.768
CaO Calcium monoxide 11.535 2.841 8.695