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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 SVWN/6-31+G**

species name calculated experimental difference
HCCCl Chloroacetylene 4.624    
NaLi lithium sodium 31.224 39.999 -8.776
Li Lithium atom 20.594 24.330 -3.736
CH3CHClCH2CH3 Butane, 2-chloro- 9.381 12.499 -3.118
CSe2 Carbon diselenide 9.143 11.269 -2.127
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.306 11.301 -1.995
CS2 Carbon disulfide 6.925 8.749 -1.824
TiCl4 Titanium tetrachloride 13.284 15.001 -1.717
PBr3 Phosphorus tribromide 12.749 14.380 -1.631
PCl3 Phosphorus trichloride 9.010 10.634 -1.624
BCl3 Borane, trichloro- 7.125 8.700 -1.575
AsCl3 Arsenous trichloride 9.848 11.370 -1.522
Cl2 Chlorine diatomic 3.145 4.610 -1.465
C5H12O 1-Pentanol 10.145 11.581 -1.436
CH2Cl2 Methylene chloride 5.313 6.659 -1.346
CHBr3 bromoform 10.509 11.840 -1.331
SiCl4 Silane, tetrachloro- 10.033 11.269 -1.237
CH2CHCHCH2 1,3-Butadiene 7.657 8.881 -1.224
H2Se Hydrogen selenide 3.560 4.770 -1.210
Br2 Bromine diatomic 5.266 6.431 -1.165
CH3Br methyl bromide 4.530 5.610 -1.080
CH2ClCHCl2 1,1,2-trichloroethane 9.192 10.260 -1.068
CH3CH2Cl Ethyl chloride 5.549 6.590 -1.041
HBr hydrogen bromide 2.583 3.616 -1.032
C2H4S Thiirane 5.934 6.910 -0.976
BrCN Cyanogen bromide 4.852 5.824 -0.972
CHFCl2 fluorodichloromethane 5.647 6.611 -0.963
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.078 8.030 -0.952
H2S Hydrogen sulfide 2.688 3.631 -0.942
CH3Cl Methyl chloride 3.489 4.416 -0.927
CCl2O Phosgene 5.874 6.790 -0.916
HCl Hydrogen chloride 1.611 2.515 -0.903
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.608 6.499 -0.891
CH3SCH3 Dimethyl sulfide 6.663 7.550 -0.887
Si2H6 disilane 8.536 9.410 -0.874
Ar Argon atom 0.795 1.664 -0.870
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.286 8.150 -0.864
SiH4 Silane 3.925 4.777 -0.852
SiH4 Silane 3.925 4.777 -0.852
OCS Carbonyl sulfide 4.249 5.090 -0.841
CHCl3 Chloroform 7.299 8.129 -0.831
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.691 6.499 -0.808
CCl4 Carbon tetrachloride 9.195 10.002 -0.807
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.194 8.000 -0.807
(CH3)3CC(CH3)3 tetramethylbutane 14.816 15.610 -0.793
CH3CCl3 Ethane, 1,1,1-trichloro- 9.327 10.120 -0.792
C5H11Cl Pentane, 1-chloro- 11.211 12.000 -0.789
CFCl3 Trichloromonofluoromethane 7.472 8.249 -0.777
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.645 8.401 -0.756
CH3CHCl2 Ethane, 1,1-dichloro- 7.428 8.161 -0.733
CH3CH2SH ethanethiol 6.647 7.380 -0.732
CHClCCl2 Trichloroethylene 9.035 9.751 -0.715
CH2FCl fluorochloromethane 3.814 4.509 -0.695
CH2CHCHCH2 1,3-Butadiene 8.186 8.881 -0.695
CH2ClCH2OH 2-Chloroethanol 6.200 6.880 -0.681
CH2CCl2 Ethene, 1,1-dichloro- 7.150 7.830 -0.680
PH3 Phosphine 3.563 4.237 -0.674
PF3 Phosphorus trifluoride 3.748 4.414 -0.666
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.342 8.000 -0.659
CH3CH2SH ethanethiol 6.781 7.380 -0.598
CH3CCH propyne 4.954 5.550 -0.596
C2H2 Acetylene 2.892 3.487 -0.595
CF2Cl2 difluorodichloromethane 5.776 6.370 -0.594
O3 Ozone 2.493 3.079 -0.587
C5H12 Propane, 2,2-dimethyl- 9.656 10.240 -0.584
CH2CO Ketene 3.857 4.400 -0.543
C2H6O2S Dimethyl sulfone 7.892 8.401 -0.509
CF3Br Bromotrifluoromethane 5.165 5.650 -0.485
C3H6 Cyclopropane 5.158 5.640 -0.482
CF3Cl Methane, chlorotrifluoro- 4.170 4.650 -0.480
C2H4 Ethylene 3.708 4.188 -0.480
C2H4O Ethylene oxide 3.972 4.431 -0.459
C5H10 Cyclopentane 8.719 9.170 -0.450
CH3CH2OH Ethanol 4.672 5.112 -0.441
C Carbon atom 1.321 1.760 -0.439
CH3OCH3 Dimethyl ether 4.723 5.160 -0.437
C2H6O2 1,2-Ethanediol 5.275 5.710 -0.435
N2H4 Hydrazine 3.027 3.460 -0.434
C2N2 Cyanogen 4.584 5.015 -0.430
CH3CH2CH2CH3 Butane 7.600 8.020 -0.420
C4H10O Methyl propyl ether 8.442 8.860 -0.418
H2O Water 1.084 1.501 -0.417
NH2CH2CH2CH3 1-Propanamine 7.283 7.700 -0.416
NH3 Ammonia 1.690 2.103 -0.412
HCN Hydrogen cyanide 2.181 2.593 -0.412
H2CO Formaldehyde 2.362 2.770 -0.407
C9H20 Nonane 16.966 17.370 -0.405
CH3OH Methyl alcohol 2.810 3.210 -0.400
C2H6 Ethane 3.831 4.226 -0.396
HD Deuterium hydride 0.396 0.791 -0.395
C5H12 Pentane 9.486 9.879 -0.393
H2 Hydrogen diatomic 0.396 0.787 -0.391
H2 Hydrogen diatomic 0.396 0.787 -0.391
N2O Nitrous oxide 2.607 2.998 -0.390
D2 Deuterium diatomic 0.396 0.783 -0.387
CH3CH(NH2)CH3 2-Propanamine 7.389 7.769 -0.380
C5H12O Propane, 1-ethoxy- 10.302 10.680 -0.377
CH3CH2NH2 Ethylamine 5.493 5.870 -0.376
C5H10 2-Pentene, (E)- 9.467 9.839 -0.373
C3H8O2 Methane, dimethoxy- 7.327 7.700 -0.373
B Boron atom 2.661 3.030 -0.369
CHF2Cl difluorochloromethane 4.072 4.440 -0.368
CH4 Methane 2.103 2.448 -0.345
C5H10O 3-Pentanone 9.590 9.930 -0.339
CH3CCCH3 2-Butyne 7.142 7.480 -0.338
CH2F2 Methane, difluoro- 2.422 2.761 -0.338
N Nitrogen atom 0.763 1.100 -0.337
CH3COCH2CH3 2-Butanone 7.859 8.190 -0.332
C5H5N Pyridine 9.170 9.493 -0.323
CH3CH2COOH Propanoic Acid 6.640 6.960 -0.321
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.559 9.879 -0.321
C2H6 Ethane 3.907 4.226 -0.320
C2H5CN ethyl cyanide 5.926 6.240 -0.314
O Oxygen atom 0.493 0.802 -0.309
SO2 Sulfur dioxide 3.577 3.882 -0.306
CH3F Methyl fluoride 2.240 2.540 -0.300
CH3F Methyl fluoride 2.240 2.540 -0.300
C4H4O Furan 6.932 7.230 -0.298
CH3NH2 methyl amine 3.464 3.754 -0.289
C5H8O Cyclopentanone 8.961 9.250 -0.288
C2H8N2 Ethylenediamine 6.920 7.200 -0.280
C4H8O Furan, tetrahydro- 7.601 7.880 -0.280
C6H14 Hexane 11.351 11.630 -0.278
C4H10O 1-Butanol 8.294 8.570 -0.276
CH3CH(CH3)CH3 Isobutane 7.738 8.009 -0.272
CHOCH2CH2CH3 Butanal 7.909 8.180 -0.271
O2 Oxygen diatomic 1.294 1.562 -0.268
CH3CH2CHO Propanal 6.089 6.350 -0.261
CH3COOH Acetic acid 4.894 5.149 -0.255
CH2CHCH3 Propene 5.738 5.990 -0.252
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.631 7.880 -0.250
CH3NO2 Methane, nitro- 4.554 4.800 -0.246
C4H10O Ethoxy ethane 8.486 8.730 -0.243
CO2 Carbon dioxide 2.267 2.507 -0.240
CO2 Carbon dioxide 2.267 2.507 -0.240
C3H7NO dimethylformamide 7.579 7.809 -0.230
C6H10O cyclohexanone 10.831 11.061 -0.230
CH3SOCH3 Dimethyl sulfoxide 7.742 7.969 -0.228
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.826 8.049 -0.223
C6H5F Fluorobenzene 9.980 10.200 -0.220
C5H10O 2-Pentanone 9.713 9.930 -0.217
BF3 Borane, trifluoro- 2.204 2.420 -0.216
C6H5OCH3 Anisole 12.885 13.100 -0.215
C3H7OH 1-Propanol 6.457 6.670 -0.212
HF Hydrogen fluoride 0.596 0.800 -0.204
CH3OCHO methyl formate 4.848 5.050 -0.202
CH3CN Acetonitrile 4.085 4.280 -0.195
CHF3 Methane, trifluoro- 2.612 2.801 -0.189
C6H12 hex-1-ene 11.463 11.650 -0.187
C6H12 hex-1-ene 11.463 11.650 -0.187
HCOOC2H5 Ethyl formate 6.699 6.880 -0.181
NF3 Nitrogen trifluoride 2.630 2.810 -0.180
CH3COOCH3 methyl acetate 6.633 6.811 -0.178
C6H10 1-Hexyne 10.725 10.900 -0.175
CH2CHCHO Acrolein 6.209 6.379 -0.171
F2 Fluorine diatomic 0.990 1.160 -0.170
C4H2 Diacetylene 6.643 6.811 -0.168
HCOOH Formic acid 3.159 3.319 -0.160
C4H6O2 2,3-Butanedione 8.045 8.201 -0.155
C7H16 heptane 13.215 13.371 -0.155
CH3CHCHCH3 2-Butene, (E)- 7.726 7.880 -0.154
CHONH2 formamide 3.927 4.080 -0.152
CHONH2 formamide 3.928 4.080 -0.152
CHONH2 formamide 3.928 4.080 -0.152
C8H18 Octane 15.088 15.239 -0.151
C4H5N Pyrrole 7.789 7.940 -0.151
CH2CHCH2CH3 1-Butene 7.679 7.830 -0.151
He Helium atom 0.058 0.208 -0.151
C4H10O 2-Butanol, (.+/-.)- 8.419 8.570 -0.150
C6H15N triethylamine 13.241 13.380 -0.139
C16H10 Pyrene 29.585 29.720 -0.135
CO Carbon monoxide 1.820 1.953 -0.133
CO Carbon monoxide 1.820 1.953 -0.133
CH3COCH3 Acetone 6.139 6.270 -0.131
H2+ Hydrogen cation 0.340 0.469 -0.129
C3H8 Propane 5.794 5.921 -0.127
CH2CCH2 allene 5.563 5.690 -0.127
CH3CF3 Ethane, 1,1,1-trifluoro- 4.274 4.400 -0.125
CF4 Carbon tetrafluoride 2.701 2.824 -0.123
C6H5CHO benzaldehyde 12.677 12.800 -0.123
N2 Nitrogen diatomic 1.589 1.710 -0.122
N2 Nitrogen diatomic 1.589 1.710 -0.122
FCN Cyanogen fluoride 2.438 2.550 -0.112
C4H8O2 Ethyl acetate 8.509 8.620 -0.111
C6H5OH phenol 10.804 10.909 -0.105
C3H7OC3H7 di-n-propyl ether 12.115 12.219 -0.104
C3H7OC3H7 di-n-propyl ether 12.133 12.219 -0.086
CH2CHCH2CH2CH3 1-pentene 9.574 9.650 -0.076
C5H11N Piperidine 10.245 10.320 -0.074
C4H4O2 2-Oxetanone, 4-methylene- 7.930 8.000 -0.071
SiF4 Silicon tetrafluoride 3.249 3.319 -0.071
SeF6 Selenium hexafluoride 5.272 5.320 -0.048
C3H8O3 1,2,3-Propanetriol 7.816 7.860 -0.043
CH3CHOHCH3 Isopropyl alcohol 6.637 6.670 -0.033
C6H6 Benzene 9.938 9.959 -0.021
CHOCHCHCH3 2-Butenal 8.479 8.500 -0.020
CH3CONH2 Acetamide 5.652 5.670 -0.018
CH3NHCH3 Dimethylamine 5.439 5.447 -0.008
C3H7ONO Propyl nitrite 8.497 8.500 -0.003
C3H7ONO Propyl nitrite 8.497 8.500 -0.003
SF6 Sulfur Hexafluoride 4.488 4.490 -0.002
C5H11N Piperidine 10.341 10.320 0.022
C6H5Cl chlorobenzene 11.884 11.861 0.023
C2H5SC2H5 Diethyl sulfide 10.575 10.549 0.025
C4H8O2 1,4-Dioxane 8.478 8.430 0.047
C4H4S Thiophene 9.072 9.010 0.063
CH3CHO Acetaldehyde 4.371 4.278 0.093
C4H5N (E)-2-Butenenitrile 8.305 8.201 0.105
C5H9N Propanenitrile, 2,2-dimethyl- 9.706 9.591 0.115
C3H6O3 1,3,5-Trioxane 7.170 7.020 0.150
C10H8 naphthalene 17.551 17.400 0.151
C6H5CH3 toluene 12.012 11.861 0.151
C6H4O2 parabenzoquinone 11.384 11.229 0.155
PF5 Phosphorus pentafluoride 3.827 3.650 0.177
C6H4Cl2 1,3-dichlorobenzene 13.949 13.729 0.220
C6H5CHCH2 Styrene 14.632 14.409 0.222
C14H10 Anthracene 26.933 26.700 0.233
C6H5NH2 aniline 11.855 11.581 0.274
C3H2N2 Malononitrile 6.083 5.790 0.293
N(CH3)3 Trimethylamine 7.531 7.076 0.455
C6H5NO2 Nitrobenzene 12.774 12.259 0.515
C5H8 Spiropentane 8.595 8.049 0.546
C6H5CN phenyl cyanide 12.671 11.981 0.690
CH3COCH3 Acetone 7.018 6.270 0.748
C5H12 Butane, 2-methyl- 9.528 8.770 0.758
Be Beryllium atom 6.397 5.600 0.797
C12H10 biphenyl 21.548 19.640 1.907
C10H8 Azulene 19.090 15.520 3.570
MgO magnesium oxide 7.060 1.750 5.309
CaO Calcium monoxide 11.334 2.841 8.493