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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 LSDA/6-31G**

species name calculated experimental difference
HCCCl Chloroacetylene 3.802    
NaLi lithium sodium 30.901 39.999 -9.099
CH3CHClCH2CH3 Butane, 2-chloro- 8.153 12.499 -4.346
C16H10 Pyrene 25.811 29.720 -3.909
C14H10 Anthracene 23.444 26.700 -3.256
PBr3 Phosphorus tribromide 11.151 14.380 -3.229
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.171 11.301 -3.130
CSe2 Carbon diselenide 8.186 11.269 -3.083
CHBr3 bromoform 8.946 11.840 -2.894
PCl3 Phosphorus trichloride 7.813 10.634 -2.821
AsCl3 Arsenous trichloride 8.654 11.370 -2.716
GeCl4 Germanium Tetrachloride 9.819 12.490 -2.671
CH2CHCHCH2 1,3-Butadiene 6.267 8.881 -2.614
CH2ClCHCl2 1,1,2-trichloroethane 7.653 10.260 -2.607
SiCl4 Silane, tetrachloro- 8.674 11.269 -2.595
BCl3 Borane, trichloro- 6.128 8.700 -2.572
(CH3)3CC(CH3)3 tetramethylbutane 13.063 15.610 -2.547
CS2 Carbon disulfide 6.206 8.749 -2.543
C5H12O 1-Pentanol 9.050 11.581 -2.530
CCl4 Carbon tetrachloride 7.519 10.002 -2.483
C10H8 naphthalene 14.971 17.400 -2.429
CH3CCl3 Ethane, 1,1,1-trichloro- 7.726 10.120 -2.393
CCl3CHO trichloroacetaldehyde 8.108 10.500 -2.392
CH2Cl2 Methylene chloride 4.426 6.659 -2.233
CHCl3 Chloroform 5.957 8.129 -2.173
CH2CHCHCH2 1,3-Butadiene 6.725 8.881 -2.156
CFCl3 Trichloromonofluoromethane 6.111 8.249 -2.139
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.264 8.401 -2.137
C6H5OCH3 Anisole 10.966 13.100 -2.133
CHClCCl2 Trichloroethylene 7.631 9.751 -2.119
C5H11Cl Pentane, 1-chloro- 9.887 12.000 -2.113
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.920 8.030 -2.110
C6H5CHO benzaldehyde 10.724 12.800 -2.076
C9H20 Nonane 15.297 17.370 -2.074
C6H5CHCH2 Styrene 12.350 14.409 -2.059
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.137 8.150 -2.013
CHFCl2 fluorodichloromethane 4.627 6.611 -1.984
C6H15N triethylamine 11.412 13.380 -1.968
Cl2 Chlorine diatomic 2.642 4.610 -1.968
Cl2 Chlorine diatomic 2.642 4.610 -1.968
CH3CHCl2 Ethane, 1,1-dichloro- 6.210 8.161 -1.951
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.050 8.000 -1.950
C6H4Cl2 1,3-dichlorobenzene 11.798 13.729 -1.931
C6H5OH phenol 9.018 10.909 -1.892
C6H5Cl chlorobenzene 9.973 11.861 -1.887
CCl2O Phosgene 4.904 6.790 -1.886
CH2CCl2 Ethene, 1,1-dichloro- 5.969 7.830 -1.861
C6H5F Fluorobenzene 8.343 10.200 -1.857
C5H5N Pyridine 7.646 9.493 -1.847
C5H12 Propane, 2,2-dimethyl- 8.398 10.240 -1.842
Br2 Bromine diatomic 4.615 6.431 -1.816
C6H5NH2 aniline 9.775 11.581 -1.806
CH3CH2Cl Ethyl chloride 4.789 6.590 -1.800
C2H4S Thiirane 5.136 6.910 -1.774
CH3SCH3 Dimethyl sulfide 5.782 7.550 -1.768
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.245 8.000 -1.756
C4H5N Pyrrole 6.192 7.940 -1.748
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.152 9.879 -1.727
C2H6O2S Dimethyl sulfone 6.677 8.401 -1.724
C6H4O2 parabenzoquinone 9.511 11.229 -1.718
C6H6 Benzene 8.250 9.959 -1.709
H2Se Hydrogen selenide 3.078 4.770 -1.692
C6H12 hex-1-ene 9.960 11.650 -1.690
CF2Cl2 difluorodichloromethane 4.684 6.370 -1.686
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.824 6.499 -1.675
C6H5CH3 toluene 10.191 11.861 -1.670
CH3CH2SH ethanethiol 5.710 7.380 -1.669
BrCN Cyanogen bromide 4.166 5.824 -1.657
C8H18 Octane 13.586 15.239 -1.654
CH3Br methyl bromide 3.961 5.610 -1.649
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.874 6.499 -1.625
Si2H6 disilane 7.787 9.410 -1.623
CH3CH2SH ethanethiol 5.760 7.380 -1.620
C4H4O Furan 5.616 7.230 -1.614
C6H10 1-Hexyne 9.299 10.900 -1.602
CH2ClCH2OH 2-Chloroethanol 5.303 6.880 -1.577
C6H10O cyclohexanone 9.515 11.061 -1.545
C2H8N2 Ethylenediamine 5.668 7.200 -1.533
CH2CHCH2CH2CH3 1-pentene 8.137 9.650 -1.512
C6H5NO2 Nitrobenzene 10.765 12.259 -1.494
CH3SOCH3 Dimethyl sulfoxide 6.479 7.969 -1.491
C7H16 heptane 11.882 13.371 -1.489
C5H10 2-Pentene, (E)- 8.351 9.839 -1.488
CH3CH(NH2)CH3 2-Propanamine 6.292 7.769 -1.477
C4H4S Thiophene 7.537 9.010 -1.473
C5H10O 3-Pentanone 8.463 9.930 -1.467
C5H12O Propane, 1-ethoxy- 9.214 10.680 -1.465
C6H14 Hexane 10.187 11.630 -1.442
NH2CH2CH2CH3 1-Propanamine 6.259 7.700 -1.441
C3H7OC3H7 di-n-propyl ether 10.788 12.219 -1.432
C5H8O Cyclopentanone 7.821 9.250 -1.429
CF3Br Bromotrifluoromethane 4.236 5.650 -1.415
C5H10O 2-Pentanone 8.516 9.930 -1.414
CH2CHCH2CH2CH3 1-pentene 8.246 9.650 -1.404
OCS Carbonyl sulfide 3.687 5.090 -1.403
HBr hydrogen bromide 2.219 3.616 -1.397
H2S Hydrogen sulfide 2.237 3.631 -1.394
H2S Hydrogen sulfide 2.237 3.631 -1.394
CH3CCH propyne 4.157 5.550 -1.393
C4H10O Methyl propyl ether 7.476 8.860 -1.384
CH3Cl Methyl chloride 3.036 4.416 -1.380
C5H12 Pentane 8.504 9.879 -1.375
PF3 Phosphorus trifluoride 3.064 4.414 -1.351
CH3COCH2CH3 2-Butanone 6.841 8.190 -1.349
C4H2 Diacetylene 5.465 6.811 -1.346
C4H2 Diacetylene 5.465 6.811 -1.346
CF3Cl Methane, chlorotrifluoro- 3.310 4.650 -1.340
C3H7OC3H7 di-n-propyl ether 10.881 12.219 -1.338
C4H6O2 2,3-Butanedione 6.879 8.201 -1.322
C4H6O2 2,3-Butanedione 6.879 8.201 -1.322
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.562 7.880 -1.319
C4H4O2 2-Oxetanone, 4-methylene- 6.688 8.000 -1.313
C4H6O2 2,3-Butanedione 6.897 8.201 -1.303
CH2CO Ketene 3.099 4.400 -1.301
CH2CHCH2CH3 1-Butene 6.538 7.830 -1.292
CH2FCl fluorochloromethane 3.217 4.509 -1.292
CH3CH2COOH Propanoic Acid 5.677 6.960 -1.284
C2H2 Acetylene 2.213 3.487 -1.274
CHOCHCHCH3 2-Butenal 7.237 8.500 -1.263
CH2CHCHO Acrolein 5.122 6.379 -1.257
CHOCH2CH2CH3 Butanal 6.926 8.180 -1.254
C2H5SC2H5 Diethyl sulfide 9.310 10.549 -1.239
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.814 8.049 -1.236
CH3CH2CH2CH3 Butane 6.789 8.020 -1.231
C4H10O 2-Butanol, (.+/-.)- 7.343 8.570 -1.227
HCl Hydrogen chloride 1.293 2.515 -1.222
HCl Hydrogen chloride 1.293 2.515 -1.222
CH3CH2NH2 Ethylamine 4.649 5.870 -1.221
C6H5CN phenyl cyanide 10.763 11.981 -1.218
C3H8O3 1,2,3-Propanetriol 6.654 7.860 -1.205
C3H7NO dimethylformamide 6.611 7.809 -1.198
C3H7NO dimethylformamide 6.611 7.809 -1.198
CH3CH(CH3)CH3 Isobutane 6.814 8.009 -1.195
CH3CH(CH3)CH3 Isobutane 6.814 8.009 -1.195
C4H10O 1-Butanol 7.379 8.570 -1.191
CH3CCCH3 2-Butyne 6.291 7.480 -1.190
SiH4 Silane 3.592 4.777 -1.185
SiH4 Silane 3.592 4.777 -1.185
C12H10 biphenyl 18.461 19.640 -1.180
CH3CH2CH2CH3 Butane 6.840 8.020 -1.180
O3 Ozone 1.900 3.079 -1.179
C4H10O Ethoxy ethane 7.558 8.730 -1.171
C5H9N Propanenitrile, 2,2-dimethyl- 8.426 9.591 -1.165
C4H8O2 Ethyl acetate 7.461 8.620 -1.159
CH2CHCH3 Propene 4.842 5.990 -1.148
C2H4 Ethylene 3.041 4.188 -1.147
C2H4 Ethylene 3.041 4.188 -1.147
C4H8O Furan, tetrahydro- 6.735 7.880 -1.146
C3H5Cl 1-Propene, 3-chloro- 6.256 7.400 -1.145
C2H6O2 1,2-Ethanediol 4.575 5.710 -1.135
SeF6 Selenium hexafluoride 4.189 5.320 -1.131
CHF2Cl difluorochloromethane 3.311 4.440 -1.129
CH3CHCHCH3 2-Butene, (E)- 6.754 7.880 -1.127
N2H4 Hydrazine 2.337 3.460 -1.123
C3H6 Cyclopropane 4.518 5.640 -1.122
C3H7ONO Propyl nitrite 7.387 8.500 -1.113
CH3CH2CHO Propanal 5.266 6.350 -1.084
C2N2 Cyanogen 3.943 5.015 -1.072
C2N2 Cyanogen 3.943 5.015 -1.072
CH3COOH Acetic acid 4.083 5.149 -1.066
PH3 Phosphine 3.172 4.237 -1.065
PH3 Phosphine 3.172 4.237 -1.065
CH2CCH2 allene 4.635 5.690 -1.055
HCOOC2H5 Ethyl formate 5.828 6.880 -1.052
CH3COOCH3 methyl acetate 5.760 6.811 -1.051
CH3CONH2 Acetamide 4.623 5.670 -1.047
C3H7ONO Propyl nitrite 7.461 8.500 -1.039
C4H8O2 1,4-Dioxane 7.392 8.430 -1.038
C4H5N (E)-2-Butenenitrile 7.167 8.201 -1.034
CH3COCH3 Acetone 5.240 6.270 -1.030
CH3NO2 Methane, nitro- 3.782 4.800 -1.017
CH3CH2OH Ethanol 4.111 5.112 -1.001
CH3OCH3 Dimethyl ether 4.164 5.160 -0.996
CHONH2 formamide 3.106 4.080 -0.974
CHONH2 formamide 3.106 4.080 -0.974
CHONH2 formamide 3.106 4.080 -0.974
SO2 Sulfur dioxide 2.909 3.882 -0.973
C3H7OH 1-Propanol 5.722 6.670 -0.948
NO2 Nitrogen dioxide 1.963 2.910 -0.948
NO2 Nitrogen dioxide 1.963 2.910 -0.948
C3H6O3 1,3,5-Trioxane 6.076 7.020 -0.943
CH3CHOHCH3 Isopropyl alcohol 5.736 6.670 -0.934
CH3OCHO methyl formate 4.120 5.050 -0.930
C2H4O Ethylene oxide 3.504 4.431 -0.927
SF6 Sulfur Hexafluoride 3.580 4.490 -0.910
N2O Nitrous oxide 2.144 2.998 -0.854
N2O Nitrous oxide 2.144 2.998 -0.854
CH3CF3 Ethane, 1,1,1-trifluoro- 3.549 4.400 -0.851
NF3 Nitrogen trifluoride 1.993 2.810 -0.817
NH3 Ammonia 1.290 2.103 -0.812
NH3 Ammonia 1.290 2.103 -0.812
HCN Hydrogen cyanide 1.781 2.593 -0.812
HCN Hydrogen cyanide 1.781 2.593 -0.812
HCOOH Formic acid 2.529 3.319 -0.791
CH3NH2 methyl amine 2.966 3.754 -0.788
CH3NH2 methyl amine 2.966 3.754 -0.788
CF4 Carbon tetrafluoride 2.048 2.824 -0.776
C2H6 Ethane 3.469 4.226 -0.757
CH3OH Methyl alcohol 2.454 3.210 -0.756
CH3OH Methyl alcohol 2.454 3.210 -0.756
CH3NHCH3 Dimethylamine 4.704 5.447 -0.743
CHF3 Methane, trifluoro- 2.058 2.801 -0.743
CH3CN Acetonitrile 3.539 4.280 -0.741
H2CO Formaldehyde 2.039 2.770 -0.730
C3H8 Propane 5.191 5.921 -0.730
CH2F2 Methane, difluoro- 2.046 2.761 -0.714
H2O Water 0.805 1.501 -0.696
H2O Water 0.805 1.501 -0.696
GeF4 Germanium tetrafluoride 3.357 4.050 -0.693
SiF4 Silicon tetrafluoride 2.632 3.319 -0.688
N(CH3)3 Trimethylamine 6.402 7.076 -0.673
C2H6 Ethane 3.554 4.226 -0.672
BF3 Borane, trifluoro- 1.751 2.420 -0.669
CO2 Carbon dioxide 1.878 2.507 -0.629
CO2 Carbon dioxide 1.878 2.507 -0.629
C5H8 Spiropentane 7.448 8.049 -0.601
C3H2N2 Malononitrile 5.195 5.790 -0.595
PF5 Phosphorus pentafluoride 3.063 3.650 -0.587
CH3CHO Acetaldehyde 3.697 4.278 -0.581
NO Nitric oxide 1.128 1.698 -0.570
NO Nitric oxide 1.128 1.698 -0.570
FCN Cyanogen fluoride 1.993 2.550 -0.557
O2 Oxygen diatomic 1.011 1.562 -0.551
O2 Oxygen diatomic 1.011 1.562 -0.551
CH3F Methyl fluoride 2.006 2.540 -0.534
CH3F Methyl fluoride 2.006 2.540 -0.534
CH4 Methane 1.928 2.448 -0.520
CH4 Methane 1.928 2.448 -0.520
CO Carbon monoxide 1.437 1.953 -0.517
CO Carbon monoxide 1.437 1.953 -0.517
N2 Nitrogen diatomic 1.280 1.710 -0.430
N2 Nitrogen diatomic 1.280 1.710 -0.430
N2 Nitrogen diatomic 1.280 1.710 -0.430
F2 Fluorine diatomic 0.748 1.160 -0.412
F2 Fluorine diatomic 0.748 1.160 -0.412
HD Deuterium hydride 0.396 0.791 -0.395
H2 Hydrogen diatomic 0.396 0.787 -0.391
H2 Hydrogen diatomic 0.396 0.787 -0.391
D2 Deuterium diatomic 0.396 0.783 -0.387
HF Hydrogen fluoride 0.432 0.800 -0.368
HF Hydrogen fluoride 0.432 0.800 -0.368
C5H12 Butane, 2-methyl- 8.434 8.770 -0.335
Be Beryllium atom 5.335 5.600 -0.265
Be Beryllium atom 5.335 5.600 -0.265
H2+ Hydrogen cation 0.341 0.469 -0.129
H2+ Hydrogen cation 0.341 0.469 -0.129
C10H8 Azulene 16.247 15.520 0.727
MgO magnesium oxide 6.416 1.750 4.666
CaO Calcium monoxide 10.501 2.841 7.660