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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 3.786    
NaLi lithium sodium 30.901 39.999 -9.099
CH3CHClCH2CH3 Butane, 2-chloro- 8.062 12.499 -4.437
C16H10 Pyrene 25.683 29.720 -4.037
C14H10 Anthracene 23.324 26.700 -3.376
PBr3 Phosphorus tribromide 11.151 14.380 -3.229
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.078 11.301 -3.222
CSe2 Carbon diselenide 8.186 11.269 -3.083
CHBr3 bromoform 8.935 11.840 -2.905
PCl3 Phosphorus trichloride 7.813 10.634 -2.821
(CH3)3CC(CH3)3 tetramethylbutane 12.889 15.610 -2.721
AsCl3 Arsenous trichloride 8.654 11.370 -2.716
CH2CHCHCH2 1,3-Butadiene 6.205 8.881 -2.676
GeCl4 Germanium Tetrachloride 9.819 12.490 -2.671
C5H12O 1-Pentanol 8.931 11.581 -2.649
CH2ClCHCl2 1,1,2-trichloroethane 7.621 10.260 -2.639
SiCl4 Silane, tetrachloro- 8.674 11.269 -2.595
BCl3 Borane, trichloro- 6.129 8.700 -2.571
CS2 Carbon disulfide 6.206 8.749 -2.543
C10H8 naphthalene 14.876 17.400 -2.524
CCl4 Carbon tetrachloride 7.519 10.002 -2.483
CH3CCl3 Ethane, 1,1,1-trichloro- 7.697 10.120 -2.423
CCl3CHO trichloroacetaldehyde 8.098 10.500 -2.403
C9H20 Nonane 15.090 17.370 -2.280
CH2Cl2 Methylene chloride 4.403 6.659 -2.257
C6H5OCH3 Anisole 10.868 13.100 -2.232
C5H11Cl Pentane, 1-chloro- 9.774 12.000 -2.226
CH2CHCHCH2 1,3-Butadiene 6.659 8.881 -2.222
CHCl3 Chloroform 5.947 8.129 -2.183
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.243 8.401 -2.158
C6H5CHCH2 Styrene 12.262 14.409 -2.147
C6H5CHO benzaldehyde 10.659 12.800 -2.141
CFCl3 Trichloromonofluoromethane 6.111 8.249 -2.138
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.895 8.030 -2.135
CHClCCl2 Trichloroethylene 7.620 9.751 -2.130
C6H15N triethylamine 11.260 13.380 -2.120
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.116 8.150 -2.034
CHFCl2 fluorodichloromethane 4.615 6.611 -1.996
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.006 8.000 -1.994
CH3CHCl2 Ethane, 1,1-dichloro- 6.168 8.161 -1.993
C6H4Cl2 1,3-dichlorobenzene 11.751 13.729 -1.978
Cl2 Chlorine diatomic 2.642 4.610 -1.968
Cl2 Chlorine diatomic 2.642 4.610 -1.968
C6H5OH phenol 8.951 10.909 -1.959
C5H12 Propane, 2,2-dimethyl- 8.282 10.240 -1.957
C6H5Cl chlorobenzene 9.915 11.861 -1.946
C6H5F Fluorobenzene 8.285 10.200 -1.915
C5H5N Pyridine 7.589 9.493 -1.904
CCl2O Phosgene 4.904 6.790 -1.886
C6H5NH2 aniline 9.695 11.581 -1.885
CH2CCl2 Ethene, 1,1-dichloro- 5.945 7.830 -1.885
CH3CH2Cl Ethyl chloride 4.737 6.590 -1.853
C8H18 Octane 13.401 15.239 -1.838
CH3SCH3 Dimethyl sulfide 5.717 7.550 -1.833
Br2 Bromine diatomic 4.615 6.431 -1.816
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.065 9.879 -1.814
C6H12 hex-1-ene 9.837 11.650 -1.813
C2H4S Thiirane 5.100 6.910 -1.810
C4H5N Pyrrole 6.131 7.940 -1.809
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.204 8.000 -1.797
C2H6O2S Dimethyl sulfone 6.618 8.401 -1.783
C6H6 Benzene 8.181 9.959 -1.778
C6H5CH3 toluene 10.102 11.861 -1.758
C6H4O2 parabenzoquinone 9.471 11.229 -1.758
CH3CH2SH ethanethiol 5.644 7.380 -1.736
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.783 6.499 -1.717
C6H10 1-Hexyne 9.189 10.900 -1.712
Si2H6 disilane 7.702 9.410 -1.708
CF2Cl2 difluorodichloromethane 4.684 6.370 -1.686
CH3CH2SH ethanethiol 5.696 7.380 -1.683
CH3Br methyl bromide 3.928 5.610 -1.682
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.831 6.499 -1.668
C4H4O Furan 5.568 7.230 -1.662
BrCN Cyanogen bromide 4.166 5.824 -1.657
H2Se Hydrogen selenide 3.113 4.770 -1.657
C7H16 heptane 11.718 13.371 -1.652
C6H10O cyclohexanone 9.429 11.061 -1.632
CH2ClCH2OH 2-Chloroethanol 5.252 6.880 -1.629
CH2CHCH2CH2CH3 1-pentene 8.039 9.650 -1.611
C2H8N2 Ethylenediamine 5.592 7.200 -1.608
C5H10 2-Pentene, (E)- 8.247 9.839 -1.592
C5H12O Propane, 1-ethoxy- 9.088 10.680 -1.591
C6H14 Hexane 10.045 11.630 -1.584
C3H7OC3H7 di-n-propyl ether 10.645 12.219 -1.575
C5H10O 3-Pentanone 8.360 9.930 -1.570
CH3CH(NH2)CH3 2-Propanamine 6.203 7.769 -1.566
CH3SOCH3 Dimethyl sulfoxide 6.418 7.969 -1.551
C6H5NO2 Nitrobenzene 10.713 12.259 -1.546
C4H4S Thiophene 7.488 9.010 -1.522
C5H10 Cyclopentane 7.649 9.170 -1.521
C5H10O 2-Pentanone 8.417 9.930 -1.512
CH2CHCH2CH2CH3 1-pentene 8.143 9.650 -1.506
C5H8O Cyclopentanone 7.751 9.250 -1.498
C5H12 Pentane 8.383 9.879 -1.496
C4H10O Methyl propyl ether 7.369 8.860 -1.491
C3H7OC3H7 di-n-propyl ether 10.734 12.219 -1.485
CH3CCH propyne 4.108 5.550 -1.442
CH3COCH2CH3 2-Butanone 6.763 8.190 -1.427
H2S Hydrogen sulfide 2.205 3.631 -1.426
H2S Hydrogen sulfide 2.205 3.631 -1.426
CF3Br Bromotrifluoromethane 4.236 5.650 -1.415
CH3Cl Methyl chloride 3.002 4.416 -1.414
OCS Carbonyl sulfide 3.687 5.090 -1.403
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.482 7.880 -1.399
HBr hydrogen bromide 2.230 3.616 -1.386
C4H2 Diacetylene 5.427 6.811 -1.383
C4H2 Diacetylene 5.428 6.811 -1.383
C4H6O2 2,3-Butanedione 6.822 8.201 -1.379
CH2CHCH2CH3 1-Butene 6.456 7.830 -1.374
C4H4O2 2-Oxetanone, 4-methylene- 6.649 8.000 -1.352
PF3 Phosphorus trifluoride 3.063 4.414 -1.351
C2H5SC2H5 Diethyl sulfide 9.203 10.549 -1.347
CF3Cl Methane, chlorotrifluoro- 3.310 4.650 -1.340
CH3CH2COOH Propanoic Acid 5.621 6.960 -1.340
CHOCH2CH2CH3 Butanal 6.845 8.180 -1.335
CH3CH2CH2CH3 Butane 6.689 8.020 -1.331
CHOCHCHCH3 2-Butenal 7.176 8.500 -1.324
C4H10O 2-Butanol, (.+/-.)- 7.247 8.570 -1.323
CH2CO Ketene 3.078 4.400 -1.322
CH2FCl fluorochloromethane 3.193 4.509 -1.316
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.745 8.049 -1.305
C2H2 Acetylene 2.185 3.487 -1.302
CH2CHCHO Acrolein 5.080 6.379 -1.300
C12H10 biphenyl 18.341 19.640 -1.299
CH3CH(CH3)CH3 Isobutane 6.715 8.009 -1.294
C4H10O 1-Butanol 7.280 8.570 -1.290
CH3CH2NH2 Ethylamine 4.581 5.870 -1.289
CH3CH2CH2CH3 Butane 6.740 8.020 -1.280
C3H8O3 1,2,3-Propanetriol 6.581 7.860 -1.278
C4H10O Ethoxy ethane 7.453 8.730 -1.276
C6H5CN phenyl cyanide 10.706 11.981 -1.275
C3H7NO dimethylformamide 6.537 7.809 -1.272
C3H7NO dimethylformamide 6.537 7.809 -1.272
CH3CCCH3 2-Butyne 6.220 7.480 -1.260
C5H9N Propanenitrile, 2,2-dimethyl- 8.339 9.591 -1.252
SiH4 Silane 3.528 4.777 -1.249
SiH4 Silane 3.528 4.777 -1.249
C4H8O2 Ethyl acetate 7.379 8.620 -1.241
HCl Hydrogen chloride 1.276 2.515 -1.239
C4H8O Furan, tetrahydro- 6.661 7.880 -1.219
CH2CHCH3 Propene 4.778 5.990 -1.212
CH3CHCHCH3 2-Butene, (E)- 6.670 7.880 -1.210
C3H5Cl 1-Propene, 3-chloro- 6.203 7.400 -1.198
C2H6O2 1,2-Ethanediol 4.516 5.710 -1.194
C2H4 Ethylene 2.995 4.188 -1.192
C3H7ONO Propyl nitrite 7.316 8.500 -1.183
C3H6 Cyclopropane 4.460 5.640 -1.180
O3 Ozone 1.900 3.079 -1.179
N2H4 Hydrazine 2.290 3.460 -1.170
CH3CH2CHO Propanal 5.206 6.350 -1.144
CHF2Cl difluorochloromethane 3.298 4.440 -1.142
SeF6 Selenium hexafluoride 4.189 5.320 -1.131
CH3COOCH3 methyl acetate 5.683 6.811 -1.128
HCOOC2H5 Ethyl formate 5.765 6.880 -1.116
C4H8O2 1,4-Dioxane 7.315 8.430 -1.115
C3H7ONO Propyl nitrite 7.386 8.500 -1.114
PH3 Phosphine 3.125 4.237 -1.112
CH3COOH Acetic acid 4.048 5.149 -1.101
CH2CCH2 allene 4.593 5.690 -1.097
CH3CONH2 Acetamide 4.574 5.670 -1.096
C4H5N (E)-2-Butenenitrile 7.113 8.201 -1.087
CH3COCH3 Acetone 5.184 6.270 -1.086
C2N2 Cyanogen 3.943 5.015 -1.072
C2N2 Cyanogen 3.943 5.015 -1.072
CH3OCH3 Dimethyl ether 4.094 5.160 -1.066
CH3CH2OH Ethanol 4.052 5.112 -1.060
CH3NO2 Methane, nitro- 3.753 4.800 -1.047
C3H6O3 1,3,5-Trioxane 6.007 7.020 -1.012
CH3CHOHCH3 Isopropyl alcohol 5.661 6.670 -1.009
CHONH2 formamide 3.074 4.080 -1.006
CHONH2 formamide 3.074 4.080 -1.006
CHONH2 formamide 3.074 4.080 -1.006
CH3OCHO methyl formate 4.074 5.050 -0.976
SO2 Sulfur dioxide 2.909 3.882 -0.973
C2H4O Ethylene oxide 3.464 4.431 -0.967
NO2 Nitrogen dioxide 1.963 2.910 -0.948
NO2 Nitrogen dioxide 1.963 2.910 -0.948
SF6 Sulfur Hexafluoride 3.580 4.490 -0.910
CH3CF3 Ethane, 1,1,1-trifluoro- 3.520 4.400 -0.880
NH3 Ammonia 1.248 2.103 -0.855
NH3 Ammonia 1.249 2.103 -0.854
N2O Nitrous oxide 2.144 2.998 -0.854
N2O Nitrous oxide 2.144 2.998 -0.854
CH3NH2 methyl amine 2.911 3.754 -0.843
CH3NH2 methyl amine 2.911 3.754 -0.843
HCN Hydrogen cyanide 1.771 2.593 -0.823
HCN Hydrogen cyanide 1.771 2.593 -0.823
C2H6 Ethane 3.407 4.226 -0.819
CH3NHCH3 Dimethylamine 4.629 5.447 -0.818
NF3 Nitrogen trifluoride 1.993 2.810 -0.816
C3H8 Propane 5.111 5.921 -0.811
HCOOH Formic acid 2.511 3.319 -0.808
CH3OH Methyl alcohol 2.410 3.210 -0.800
CH3OH Methyl alcohol 2.410 3.210 -0.799
CF4 Carbon tetrafluoride 2.048 2.824 -0.776
CH3CN Acetonitrile 3.507 4.280 -0.773
N(CH3)3 Trimethylamine 6.305 7.076 -0.770
H2CO Formaldehyde 2.015 2.770 -0.755
CHF3 Methane, trifluoro- 2.046 2.801 -0.754
CH2F2 Methane, difluoro- 2.021 2.761 -0.740
C2H6 Ethane 3.492 4.226 -0.734
H2O Water 0.783 1.501 -0.718
H2O Water 0.783 1.501 -0.718
GeF4 Germanium tetrafluoride 3.357 4.050 -0.693
SiF4 Silicon tetrafluoride 2.632 3.319 -0.688
C5H8 Spiropentane 7.378 8.049 -0.672
BF3 Borane, trifluoro- 1.751 2.420 -0.669
CO2 Carbon dioxide 1.878 2.507 -0.629
CH3CHO Acetaldehyde 3.658 4.278 -0.621
C3H2N2 Malononitrile 5.174 5.790 -0.616
PF5 Phosphorus pentafluoride 3.063 3.650 -0.587
CH3F Methyl fluoride 1.970 2.540 -0.570
NO Nitric oxide 1.128 1.698 -0.570
CH3F Methyl fluoride 1.970 2.540 -0.570
CH4 Methane 1.883 2.448 -0.565
CH4 Methane 1.883 2.448 -0.565
FCN Cyanogen fluoride 1.993 2.550 -0.557
O2 Oxygen diatomic 1.010 1.562 -0.551
O2 Oxygen diatomic 1.011 1.562 -0.551
CO Carbon monoxide 1.437 1.953 -0.517
CO Carbon monoxide 1.437 1.953 -0.517
C5H12 Butane, 2-methyl- 8.314 8.770 -0.455
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
HF Hydrogen fluoride 0.425 0.800 -0.375
HF Hydrogen fluoride 0.425 0.800 -0.375
Be Beryllium atom 5.335 5.600 -0.265
Be Beryllium atom 5.335 5.600 -0.265
Ne Neon atom 0.182 0.381 -0.199
C10H8 Azulene 16.146 15.520 0.626
MgO magnesium oxide 6.416 1.750 4.666
CaO Calcium monoxide 10.501 2.841 7.660