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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 B3LYP/6-31+G**

species name calculated experimental difference
HCCCl Chloroacetylene 4.543    
NaLi lithium sodium 31.538 39.999 -8.461
Li Lithium atom 20.548 24.330 -3.782
CH3CHClCH2CH3 Butane, 2-chloro- 9.055 12.499 -3.445
Na Sodium atom 21.650 24.110 -2.459
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.041 11.301 -2.260
CSe2 Carbon diselenide 9.356 11.269 -1.914
C5H12O 1-Pentanol 9.724 11.581 -1.856
TiCl4 Titanium tetrachloride 13.199 15.001 -1.802
BCl3 Borane, trichloro- 6.936 8.700 -1.764
CS2 Carbon disulfide 6.986 8.749 -1.763
PCl3 Phosphorus trichloride 8.910 10.634 -1.724
PBr3 Phosphorus tribromide 12.805 14.380 -1.575
AsCl3 Arsenous trichloride 9.840 11.370 -1.530
SiCl4 Silane, tetrachloro- 9.781 11.269 -1.488
GeCl4 Germanium Tetrachloride 11.074 12.490 -1.417
CH2Cl2 Methylene chloride 5.244 6.659 -1.416
(CH3)3CC(CH3)3 tetramethylbutane 14.222 15.610 -1.387
Cl2 Chlorine diatomic 3.232 4.610 -1.378
Cl2 Chlorine diatomic 3.233 4.610 -1.377
CH2CHCHCH2 1,3-Butadiene 7.544 8.881 -1.336
CHBr3 bromoform 10.517 11.840 -1.323
Si2H6 disilane 8.092 9.410 -1.318
CH2ClCHCl2 1,1,2-trichloroethane 8.997 10.260 -1.263
H2Se Hydrogen selenide 3.530 4.770 -1.240
CH3CH2Cl Ethyl chloride 5.415 6.590 -1.175
C5H11Cl Pentane, 1-chloro- 10.865 12.000 -1.135
Cl Chlorine atom 1.073 2.180 -1.107
SiH4 Silane 3.688 4.777 -1.089
SiH4 Silane 3.688 4.777 -1.089
C9H20 Nonane 16.284 17.370 -1.086
CHFCl2 fluorodichloromethane 5.529 6.611 -1.081
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.969 8.030 -1.062
CH3Br methyl bromide 4.556 5.610 -1.054
HBr hydrogen bromide 2.573 3.616 -1.043
BrCN Cyanogen bromide 4.790 5.824 -1.034
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.476 6.499 -1.023
Br2 Bromine diatomic 5.413 6.431 -1.019
CH3SCH3 Dimethyl sulfide 6.540 7.550 -1.010
C2H4S Thiirane 5.902 6.910 -1.008
CCl2O Phosgene 5.784 6.790 -1.006
C5H12 Propane, 2,2-dimethyl- 9.239 10.240 -1.000
H2S Hydrogen sulfide 2.636 3.631 -0.995
H2S Hydrogen sulfide 2.636 3.631 -0.995
CCl3CHO trichloroacetaldehyde 9.517 10.500 -0.984
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.168 8.150 -0.982
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.520 6.499 -0.979
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.028 8.000 -0.973
CH3CCl3 Ethane, 1,1,1-trichloro- 9.147 10.120 -0.973
CHCl3 Chloroform 7.172 8.129 -0.957
CH3Cl Methyl chloride 3.460 4.416 -0.956
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.455 8.401 -0.945
CCl4 Carbon tetrachloride 9.071 10.002 -0.932
HCl Hydrogen chloride 1.588 2.515 -0.926
HCl Hydrogen chloride 1.588 2.515 -0.926
CH3CHCl2 Ethane, 1,1-dichloro- 7.255 8.161 -0.906
CH3CH2SH ethanethiol 6.483 7.380 -0.896
CFCl3 Trichloromonofluoromethane 7.359 8.249 -0.890
CHClCCl2 Trichloroethylene 8.870 9.751 -0.880
Ar Argon atom 0.788 1.664 -0.876
OCS Carbonyl sulfide 4.248 5.090 -0.842
CH2ClCH2OH 2-Chloroethanol 6.041 6.880 -0.839
C5H12O Propane, 1-ethoxy- 9.863 10.680 -0.817
C6H15N triethylamine 12.567 13.380 -0.812
CH2CHCHCH2 1,3-Butadiene 8.076 8.881 -0.804
C3H8O2 Methane, dimethoxy- 6.897 7.700 -0.802
C4H10O Methyl propyl ether 8.061 8.860 -0.799
CH2CCl2 Ethene, 1,1-dichloro- 7.037 7.830 -0.793
CH3CH2SH ethanethiol 6.588 7.380 -0.792
PF3 Phosphorus trifluoride 3.625 4.414 -0.789
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.220 8.000 -0.781
CH2FCl fluorochloromethane 3.731 4.509 -0.778
C5H12 Pentane 9.107 9.879 -0.772
CH3CH(NH2)CH3 2-Propanamine 7.001 7.769 -0.768
C5H10 Cyclopentane 8.402 9.170 -0.768
PH3 Phosphine 3.474 4.237 -0.762
PH3 Phosphine 3.474 4.237 -0.762
C8H18 Octane 14.481 15.239 -0.759
NH2CH2CH2CH3 1-Propanamine 6.948 7.700 -0.751
CH3CCH propyne 4.800 5.550 -0.750
C6H14 Hexane 10.892 11.630 -0.738
C5H10O 3-Pentanone 9.196 9.930 -0.734
C2H6O2S Dimethyl sulfone 7.669 8.401 -0.732
CH3CH2NH2 Ethylamine 5.138 5.870 -0.732
CH3CH2CH2CH3 Butane 7.293 8.020 -0.727
C5H10 2-Pentene, (E)- 9.117 9.839 -0.723
C3H8O2 Methane, dimethoxy- 6.990 7.700 -0.710
C7H16 heptane 12.682 13.371 -0.688
CH3CH2CH2CH3 Butane 7.335 8.020 -0.685
CH3CCCH3 2-Butyne 6.813 7.480 -0.668
C6H10O cyclohexanone 10.403 11.061 -0.657
CH3COCH2CH3 2-Butanone 7.538 8.190 -0.653
C2H6O2 1,2-Ethanediol 5.058 5.710 -0.652
CH3OCH3 Dimethyl ether 4.508 5.160 -0.652
CH3CH2OH Ethanol 4.473 5.112 -0.639
C2H8N2 Ethylenediamine 6.563 7.200 -0.637
C3H7OC3H7 di-n-propyl ether 11.585 12.219 -0.634
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.251 9.879 -0.628
H Hydrogen atom 0.039 0.667 -0.628
H Hydrogen atom 0.039 0.667 -0.628
C5H8O Cyclopentanone 8.628 9.250 -0.621
C4H10O Ethoxy ethane 8.111 8.730 -0.618
C4H10O 1-Butanol 7.952 8.570 -0.618
C2H2 Acetylene 2.872 3.487 -0.615
CHOCH2CH2CH3 Butanal 7.566 8.180 -0.614
CH3CH(CH3)CH3 Isobutane 7.402 8.009 -0.608
CH3CH(CH3)CH3 Isobutane 7.402 8.009 -0.608
C3H7OC3H7 di-n-propyl ether 11.615 12.219 -0.604
C3H6 Cyclopropane 5.036 5.640 -0.604
CH2CO Ketene 3.805 4.400 -0.594
CH3CH2COOH Propanoic Acid 6.374 6.960 -0.586
C3H7NO dimethylformamide 7.224 7.809 -0.586
C3H7NO dimethylformamide 7.224 7.809 -0.586
C4H8O Furan, tetrahydro- 7.296 7.880 -0.585
C6H12 hex-1-ene 11.066 11.650 -0.584
C6H10 1-Hexyne 10.321 10.900 -0.579
CF3Cl Methane, chlorotrifluoro- 4.074 4.650 -0.576
O3 Ozone 2.508 3.079 -0.571
C2H4O Ethylene oxide 3.862 4.431 -0.569
C5H11N Piperidine 9.756 10.320 -0.564
C4H10O 2-Butanol, (.+/-.)- 8.011 8.570 -0.558
N2H4 Hydrazine 2.904 3.460 -0.556
CF3Br Bromotrifluoromethane 5.102 5.650 -0.548
C2N2 Cyanogen 4.475 5.015 -0.539
C2N2 Cyanogen 4.475 5.015 -0.539
CH3CH2CHO Propanal 5.820 6.350 -0.530
CH2CHCH2CH2CH3 1-pentene 9.132 9.650 -0.518
C2H4 Ethylene 3.677 4.188 -0.511
C2H4 Ethylene 3.677 4.188 -0.511
C2H6 Ethane 3.717 4.226 -0.509
C16H10 Pyrene 29.212 29.720 -0.508
CH3OH Methyl alcohol 2.704 3.210 -0.506
CH3OH Methyl alcohol 2.704 3.210 -0.506
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.550 8.049 -0.500
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.383 7.880 -0.497
C5H11N Piperidine 9.822 10.320 -0.497
C6H5OCH3 Anisole 12.605 13.100 -0.495
H2CO Formaldehyde 2.278 2.770 -0.492
H2CO Formaldehyde 2.278 2.770 -0.491
CHF2Cl difluorochloromethane 3.957 4.440 -0.483
NH3 Ammonia 1.621 2.103 -0.482
NH3 Ammonia 1.621 2.103 -0.482
C3H7OH 1-Propanol 6.192 6.670 -0.478
C Carbon atom 1.295 1.760 -0.465
H2O Water 1.042 1.501 -0.459
C4H6O2 2,3-Butanedione 7.744 8.201 -0.457
CH3COOH Acetic acid 4.699 5.149 -0.450
C2H6 Ethane 3.780 4.226 -0.447
HCN Hydrogen cyanide 2.149 2.593 -0.444
HCN Hydrogen cyanide 2.149 2.593 -0.444
C4H8O2 Ethyl acetate 8.178 8.620 -0.442
CH2F2 Methane, difluoro- 2.324 2.761 -0.436
CH3CHCHCH3 2-Butene, (E)- 7.448 7.880 -0.433
C5H5N Pyridine 9.061 9.493 -0.432
CH3NH2 methyl amine 3.327 3.754 -0.426
CH3NH2 methyl amine 3.327 3.754 -0.426
C3H8O3 1,2,3-Propanetriol 7.437 7.860 -0.423
HD Deuterium hydride 0.372 0.791 -0.419
CH4 Methane 2.032 2.448 -0.416
CH4 Methane 2.032 2.448 -0.416
H2 Hydrogen diatomic 0.372 0.787 -0.416
H2 Hydrogen diatomic 0.372 0.787 -0.416
D2 Deuterium diatomic 0.372 0.783 -0.411
B Boron atom 2.621 3.030 -0.409
CH2CHCH3 Propene 5.585 5.990 -0.405
NO2 Nitrogen dioxide 2.506 2.910 -0.404
NO2 Nitrogen dioxide 2.506 2.910 -0.404
N2O Nitrous oxide 2.602 2.998 -0.395
N2O Nitrous oxide 2.602 2.998 -0.395
CH2CHCH2CH2CH3 1-pentene 9.261 9.650 -0.389
CH3COCH3 Acetone 5.881 6.270 -0.389
CH3OCHO methyl formate 4.668 5.050 -0.382
CH2CHCH2CH3 1-Butene 7.448 7.830 -0.382
CH3F Methyl fluoride 2.160 2.540 -0.380
CH3F Methyl fluoride 2.161 2.540 -0.379
C4H4O Furan 6.854 7.230 -0.376
CH3COOCH3 methyl acetate 6.435 6.811 -0.376
C4H8O2 1,4-Dioxane 8.055 8.430 -0.375
SO2 Sulfur dioxide 3.512 3.882 -0.371
CH3CHOHCH3 Isopropyl alcohol 6.316 6.670 -0.354
N Nitrogen atom 0.746 1.100 -0.354
C3H8 Propane 5.569 5.921 -0.352
CH3NO2 Methane, nitro- 4.449 4.800 -0.351
CHONH2 formamide 3.731 4.080 -0.349
CHONH2 formamide 3.731 4.080 -0.349
CHOCHCHCH3 2-Butenal 8.152 8.500 -0.348
C6H5F Fluorobenzene 9.856 10.200 -0.344
C3H7ONO Propyl nitrite 8.164 8.500 -0.336
CH3CN Acetonitrile 3.948 4.280 -0.331
O Oxygen atom 0.480 0.802 -0.322
O2 Oxygen diatomic 1.246 1.562 -0.316
BF3 Borane, trifluoro- 2.104 2.420 -0.316
HCOOH Formic acid 3.007 3.319 -0.312
C4H2 Diacetylene 6.503 6.811 -0.307
C4H2 Diacetylene 6.503 6.811 -0.307
CH2CHCHO Acrolein 6.076 6.379 -0.303
CHF3 Methane, trifluoro- 2.503 2.801 -0.298
CO2 Carbon dioxide 2.224 2.507 -0.283
CO2 Carbon dioxide 2.224 2.507 -0.283
CH3CF3 Ethane, 1,1,1-trifluoro- 4.122 4.400 -0.278
HCOOC2H5 Ethyl formate 6.605 6.880 -0.275
CH3NHCH3 Dimethylamine 5.172 5.447 -0.275
C3H7ONO Propyl nitrite 8.229 8.500 -0.271
C6H5OH phenol 10.642 10.909 -0.267
CH3CONH2 Acetamide 5.407 5.670 -0.263
C2H5SC2H5 Diethyl sulfide 10.288 10.549 -0.262
NO Nitric oxide 1.437 1.698 -0.261
NO Nitric oxide 1.437 1.698 -0.261
O2 Oxygen diatomic 1.309 1.562 -0.253
O2 Oxygen diatomic 1.309 1.562 -0.253
SiF4 Silicon tetrafluoride 3.078 3.319 -0.242
C4H4O2 2-Oxetanone, 4-methylene- 7.760 8.000 -0.241
C5H9N Propanenitrile, 2,2-dimethyl- 9.354 9.591 -0.237
NF3 Nitrogen trifluoride 2.576 2.810 -0.233
HF Hydrogen fluoride 0.578 0.800 -0.222
HF Hydrogen fluoride 0.578 0.800 -0.222
GeF4 Germanium tetrafluoride 3.828 4.050 -0.222
F Fluorine atom 0.345 0.557 -0.212
F Fluorine atom 0.345 0.557 -0.212
CF4 Carbon tetrafluoride 2.617 2.824 -0.207
C4H5N (E)-2-Butenenitrile 8.007 8.201 -0.194
CO Carbon monoxide 1.767 1.953 -0.186
CO Carbon monoxide 1.767 1.953 -0.186
CH2CCH2 allene 5.509 5.690 -0.181
C3H6O3 1,3,5-Trioxane 6.854 7.020 -0.165
FCN Cyanogen fluoride 2.386 2.550 -0.164
SeF6 Selenium hexafluoride 5.157 5.320 -0.163
H2+ Hydrogen cation 0.314 0.469 -0.155
H2+ Hydrogen cation 0.314 0.469 -0.155
C14H10 Anthracene 26.545 26.700 -0.155
N2 Nitrogen diatomic 1.556 1.710 -0.154
N2 Nitrogen diatomic 1.556 1.710 -0.154
N2 Nitrogen diatomic 1.556 1.710 -0.154
He Helium atom 0.057 0.208 -0.151
F2 Fluorine diatomic 1.019 1.160 -0.141
F2 Fluorine diatomic 1.019 1.160 -0.141
C6H5Cl chlorobenzene 11.730 11.861 -0.130
CH3CHO Acetaldehyde 4.162 4.278 -0.116
Ne Neon atom 0.268 0.381 -0.113
Ne Neon atom 0.268 0.381 -0.113
C6H6 Benzene 9.857 9.959 -0.102
SF6 Sulfur Hexafluoride 4.410 4.490 -0.080
C6H5CH3 toluene 11.793 11.861 -0.068
C10H8 naphthalene 17.353 17.400 -0.047
C6H4O2 parabenzoquinone 11.188 11.229 -0.041
C6H4Cl2 1,3-dichlorobenzene 13.723 13.729 -0.006
C4H4S Thiophene 9.006 9.010 -0.004
C6H5CHCH2 Styrene 14.413 14.409 0.004
C6H5NH2 aniline 11.595 11.581 0.014
PF5 Phosphorus pentafluoride 3.669 3.650 0.020
C3H5Cl 1-Propene, 3-chloro- 7.426 7.400 0.026
N(CH3)3 Trimethylamine 7.122 7.076 0.047
C3H2N2 Malononitrile 5.908 5.790 0.118
CO Carbon monoxide 2.161 1.953 0.208
C5H8 Spiropentane 8.369 8.049 0.320
C5H12 Butane, 2-methyl- 9.116 8.770 0.347
C6H5CN phenyl cyanide 12.464 11.981 0.483
Be Beryllium atom 6.404 5.600 0.804
Be Beryllium atom 6.404 5.600 0.804
C12H10 biphenyl 21.052 19.640 1.412
C10H8 Azulene 19.081 15.520 3.561
MgO magnesium oxide 7.543 1.750 5.793
CaO Calcium monoxide 12.350 2.841 9.510