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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/aug-cc-pVDZ

species name calculated experimental difference
HCCCl Chloroacetylene 5.583    
NaLi lithium sodium 31.370 39.999 -8.630
CH3CHClCH2CH3 Butane, 2-chloro- 10.351 12.499 -2.148
CH2ClCH2CH2CH3 Butane, 1-chloro- 10.426 11.301 -0.874
CSe2 Carbon diselenide 10.473 11.269 -0.797
CH2CHCHCH2 1,3-Butadiene 8.201 8.881 -0.680
CS2 Carbon disulfide 8.078 8.749 -0.671
C5H12O 1-Pentanol 11.149 11.581 -0.432
O3 Ozone 2.677 3.079 -0.402
BCl3 Borane, trichloro- 8.330 8.700 -0.370
PF3 Phosphorus trifluoride 4.082 4.414 -0.333
BrCN Cyanogen bromide 5.505 5.824 -0.318
Cl2 Chlorine diatomic 4.366 4.610 -0.244
Cl2 Chlorine diatomic 4.366 4.610 -0.244
HBr hydrogen bromide 3.376 3.616 -0.239
CH3Br methyl bromide 5.382 5.610 -0.228
CH2Cl2 Methylene chloride 6.434 6.659 -0.225
PBr3 Phosphorus tribromide 14.162 14.380 -0.218
H2Se Hydrogen selenide 4.584 4.770 -0.186
NO2 Nitrogen dioxide 2.739 2.910 -0.172
NO2 Nitrogen dioxide 2.739 2.910 -0.172
CHBr3 bromoform 11.675 11.840 -0.165
C2H4S Thiirane 6.751 6.910 -0.158
Br2 Bromine diatomic 6.274 6.431 -0.157
CH2CHCHCH2 1,3-Butadiene 8.755 8.881 -0.126
CH3CH2Cl Ethyl chloride 6.465 6.590 -0.124
AsCl3 Arsenous trichloride 11.251 11.370 -0.120
N2O Nitrous oxide 2.885 2.998 -0.113
N2O Nitrous oxide 2.885 2.998 -0.113
PCl3 Phosphorus trichloride 10.528 10.634 -0.106
OCS Carbonyl sulfide 5.005 5.090 -0.086
O2 Oxygen diatomic 1.480 1.562 -0.082
O2 Oxygen diatomic 1.480 1.562 -0.082
CCl2O Phosgene 6.735 6.790 -0.055
F2 Fluorine diatomic 1.113 1.160 -0.047
F2 Fluorine diatomic 1.113 1.160 -0.047
CH2CO Ketene 4.357 4.400 -0.042
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.460 6.499 -0.040
HCN Hydrogen cyanide 2.564 2.593 -0.029
HCN Hydrogen cyanide 2.564 2.593 -0.029
HCl Hydrogen chloride 2.490 2.515 -0.024
HCl Hydrogen chloride 2.490 2.515 -0.024
H2O Water 1.480 1.501 -0.021
H2O Water 1.480 1.501 -0.021
CHFCl2 fluorodichloromethane 6.598 6.611 -0.013
NO Nitric oxide 1.690 1.698 -0.008
NO Nitric oxide 1.690 1.698 -0.008
H2CO Formaldehyde 2.765 2.770 -0.005
NF3 Nitrogen trifluoride 2.806 2.810 -0.004
CH3Cl Methyl chloride 4.414 4.416 -0.002
HF Hydrogen fluoride 0.801 0.800 0.001
HF Hydrogen fluoride 0.801 0.800 0.001
CH2F2 Methane, difluoro- 2.763 2.761 0.003
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.509 6.499 0.010
H2+ Hydrogen cation 0.483 0.469 0.013
H2+ Hydrogen cation 0.483 0.469 0.013
C2H2 Acetylene 3.503 3.487 0.016
C2H4O Ethylene oxide 4.458 4.431 0.028
H2S Hydrogen sulfide 3.660 3.631 0.029
H2S Hydrogen sulfide 3.660 3.631 0.029
CO Carbon monoxide 1.983 1.953 0.030
CO Carbon monoxide 1.983 1.953 0.030
C3H6 Cyclopropane 5.671 5.640 0.031
CO2 Carbon dioxide 2.551 2.507 0.043
CO2 Carbon dioxide 2.551 2.507 0.043
C2H4 Ethylene 4.250 4.188 0.062
C2H4 Ethylene 4.250 4.188 0.062
BF3 Borane, trifluoro- 2.488 2.420 0.068
SO2 Sulfur dioxide 3.952 3.882 0.070
CHF3 Methane, trifluoro- 2.871 2.801 0.071
CH2FCl fluorochloromethane 4.580 4.509 0.071
C2N2 Cyanogen 5.088 5.015 0.073
C2N2 Cyanogen 5.088 5.015 0.073
CF3Br Bromotrifluoromethane 5.724 5.650 0.073
N2 Nitrogen diatomic 1.790 1.710 0.080
N2 Nitrogen diatomic 1.790 1.710 0.080
N2 Nitrogen diatomic 1.790 1.710 0.080
C5H12 Propane, 2,2-dimethyl- 10.323 10.240 0.084
CF3Cl Methane, chlorotrifluoro- 4.737 4.650 0.087
CH3SCH3 Dimethyl sulfide 7.639 7.550 0.089
CF4 Carbon tetrafluoride 2.915 2.824 0.090
HD Deuterium hydride 0.884 0.791 0.093
H2 Hydrogen diatomic 0.884 0.787 0.096
H2 Hydrogen diatomic 0.884 0.787 0.096
D2 Deuterium diatomic 0.884 0.783 0.101
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 8.146 8.030 0.116
NH3 Ammonia 2.227 2.103 0.124
NH3 Ammonia 2.227 2.103 0.124
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.531 8.401 0.130
CH3F Methyl fluoride 2.670 2.540 0.131
CH3F Methyl fluoride 2.671 2.540 0.131
CH3CCH propyne 5.695 5.550 0.145
CH3NO2 Methane, nitro- 4.946 4.800 0.146
CH3OH Methyl alcohol 3.358 3.210 0.148
CH3OH Methyl alcohol 3.358 3.210 0.148
HCOOH Formic acid 3.493 3.319 0.174
C4H4O Furan 7.406 7.230 0.176
C5H10 Cyclopentane 9.347 9.170 0.177
N2H4 Hydrazine 3.647 3.460 0.187
CH3COOH Acetic acid 5.353 5.149 0.204
FCN Cyanogen fluoride 2.758 2.550 0.208
C5H5N Pyridine 9.701 9.493 0.208
CH3CH2OH Ethanol 5.323 5.112 0.210
CH2ClCHCl2 1,1,2-trichloroethane 10.476 10.260 0.216
CH4 Methane 2.667 2.448 0.219
CH4 Methane 2.667 2.448 0.219
C2H6O2S Dimethyl sulfone 8.629 8.401 0.228
GeCl4 Germanium Tetrachloride 12.733 12.490 0.243
CHClCHCl Ethene, 1,2-dichloro-, (E)- 8.399 8.150 0.248
CH3CH2SH ethanethiol 7.629 7.380 0.250
CH3OCH3 Dimethyl ether 5.410 5.160 0.250
CH3CF3 Ethane, 1,1,1-trifluoro- 4.655 4.400 0.256
C5H8O Cyclopentanone 9.506 9.250 0.256
CH3CH2COOH Propanoic Acid 7.220 6.960 0.260
CF2Cl2 difluorodichloromethane 6.636 6.370 0.266
CHF2Cl difluorochloromethane 4.712 4.440 0.272
CH3CH2NH2 Ethylamine 6.143 5.870 0.274
GeF4 Germanium tetrafluoride 4.326 4.050 0.276
SeF6 Selenium hexafluoride 5.606 5.320 0.286
C2H6O2 1,2-Ethanediol 5.996 5.710 0.286
CH2ClCH2OH 2-Chloroethanol 7.167 6.880 0.287
C2H6 Ethane 4.517 4.226 0.291
CH3OCHO methyl formate 5.344 5.050 0.294
CH2CHCHO Acrolein 6.683 6.379 0.303
CH3CH2SH ethanethiol 7.684 7.380 0.304
CH3CCl3 Ethane, 1,1,1-trichloro- 10.428 10.120 0.308
CH3CH(NH2)CH3 2-Propanamine 8.078 7.769 0.309
CHONH2 formamide 4.389 4.080 0.310
CFCl3 Trichloromonofluoromethane 8.559 8.249 0.310
CH3CN Acetonitrile 4.590 4.280 0.311
CH3CH2CHO Propanal 6.660 6.350 0.311
CH3CH2CH2CH3 Butane 8.330 8.020 0.311
CHONH2 formamide 4.390 4.080 0.311
CHONH2 formamide 4.391 4.080 0.311
C2H6 Ethane 4.538 4.226 0.311
CH3CHCl2 Ethane, 1,1-dichloro- 8.474 8.161 0.313
NH2CH2CH2CH3 1-Propanamine 8.022 7.700 0.322
C6H5F Fluorobenzene 10.526 10.200 0.326
C4H8O Furan, tetrahydro- 8.207 7.880 0.326
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.328 8.000 0.327
CH2CHCH3 Propene 6.323 5.990 0.334
CH3COCH2CH3 2-Butanone 8.530 8.190 0.340
CH3NH2 methyl amine 4.097 3.754 0.343
CH3NH2 methyl amine 4.097 3.754 0.343
C6H10O cyclohexanone 11.407 11.061 0.346
CHCl3 Chloroform 8.492 8.129 0.363
C4H5N Pyrrole 8.304 7.940 0.365
SiF4 Silicon tetrafluoride 3.687 3.319 0.367
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.424 8.049 0.375
CH2CCl2 Ethene, 1,1-dichloro- 8.208 7.830 0.378
SiH4 Silane 5.175 4.777 0.397
SiH4 Silane 5.175 4.777 0.397
SF6 Sulfur Hexafluoride 4.896 4.490 0.406
CH3CH2CH2CH3 Butane 8.429 8.020 0.409
CH3COCH3 Acetone 6.679 6.270 0.409
C2H8N2 Ethylenediamine 7.618 7.200 0.418
CHOCH2CH2CH3 Butanal 8.603 8.180 0.423
CH3CH(CH3)CH3 Isobutane 8.433 8.009 0.424
CH3CH(CH3)CH3 Isobutane 8.433 8.009 0.424
C5H10 2-Pentene, (E)- 10.266 9.839 0.426
C4H10O Methyl propyl ether 9.291 8.860 0.432
C4H6O2 2,3-Butanedione 8.632 8.201 0.432
CH2C(CH3)CH3 1-Propene, 2-methyl- 8.314 7.880 0.433
HCOOC2H5 Ethyl formate 7.326 6.880 0.445
C4H4O2 2-Oxetanone, 4-methylene- 8.446 8.000 0.446
C5H11Cl Pentane, 1-chloro- 12.447 12.000 0.447
C5H10O 3-Pentanone 10.378 9.930 0.448
C3H7NO dimethylformamide 8.271 7.809 0.462
C3H7NO dimethylformamide 8.271 7.809 0.462
CH3COOCH3 methyl acetate 7.274 6.811 0.463
CCl4 Carbon tetrachloride 10.468 10.002 0.465
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 10.365 9.879 0.485
C6H5CHO benzaldehyde 13.286 12.800 0.486
CH2CHCH2CH3 1-Butene 8.317 7.830 0.487
PH3 Phosphine 4.737 4.237 0.500
PH3 Phosphine 4.737 4.237 0.500
C5H12 Pentane 10.387 9.879 0.507
C6H5OH phenol 11.421 10.909 0.511
C6H5OCH3 Anisole 13.624 13.100 0.525
CH3SOCH3 Dimethyl sulfoxide 8.499 7.969 0.530
SiCl4 Silane, tetrachloro- 11.805 11.269 0.536
C6H6 Benzene 10.497 9.959 0.538
CH3CCCH3 2-Butyne 8.021 7.480 0.541
CH3CONH2 Acetamide 6.216 5.670 0.546
C3H7OH 1-Propanol 7.222 6.670 0.552
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.553 8.000 0.553
CH3CHCHCH3 2-Butene, (E)- 8.440 7.880 0.559
C3H8 Propane 6.482 5.921 0.560
CH3CHO Acetaldehyde 4.839 4.278 0.561
C5H10O 2-Pentanone 10.492 9.930 0.562
CH2CCH2 allene 6.256 5.690 0.566
C4H10O 2-Butanol, (.+/-.)- 9.136 8.570 0.566
CHOCHCHCH3 2-Butenal 9.070 8.500 0.570
PF5 Phosphorus pentafluoride 4.223 3.650 0.573
C3H7ONO Propyl nitrite 9.092 8.500 0.593
CHClCCl2 Trichloroethylene 10.345 9.751 0.595
C4H10O 1-Butanol 9.174 8.570 0.605
C6H4O2 parabenzoquinone 11.837 11.229 0.607
CH3CHOHCH3 Isopropyl alcohol 7.280 6.670 0.610
Si2H6 disilane 10.045 9.410 0.635
C4H8O2 Ethyl acetate 9.257 8.620 0.637
C4H8O2 1,4-Dioxane 9.081 8.430 0.651
C3H6O3 1,3,5-Trioxane 7.675 7.020 0.655
C5H12O Propane, 1-ethoxy- 11.336 10.680 0.657
C4H10O Ethoxy ethane 9.398 8.730 0.668
C6H12 hex-1-ene 12.320 11.650 0.670
CH2CHCH2CH2CH3 1-pentene 10.321 9.650 0.671
C3H8O3 1,2,3-Propanetriol 8.534 7.860 0.674
C4H4S Thiophene 9.690 9.010 0.681
C4H5N (E)-2-Butenenitrile 8.900 8.201 0.699
C5H9N Propanenitrile, 2,2-dimethyl- 10.292 9.591 0.701
CH3NHCH3 Dimethylamine 6.168 5.447 0.721
C6H14 Hexane 12.368 11.630 0.738
Be Beryllium atom 6.374 5.600 0.774
Be Beryllium atom 6.374 5.600 0.774
C3H2N2 Malononitrile 6.605 5.790 0.815
C4H2 Diacetylene 7.635 6.811 0.824
C4H2 Diacetylene 7.636 6.811 0.825
C4H2 Diacetylene 7.636 6.811 0.825
C6H10 1-Hexyne 11.734 10.900 0.833
C6H5Cl chlorobenzene 12.737 11.861 0.876
C6H5NH2 aniline 12.508 11.581 0.928
C6H5CHCH2 Styrene 15.349 14.409 0.940
C7H16 heptane 14.359 13.371 0.988
C3H5Cl 1-Propene, 3-chloro- 8.391 7.400 0.991
C5H8 Spiropentane 9.096 8.049 1.047
C6H5NO2 Nitrobenzene 13.365 12.259 1.106
C8H18 Octane 16.360 15.239 1.120
C2H5SC2H5 Diethyl sulfide 11.765 10.549 1.216
N(CH3)3 Trimethylamine 8.316 7.076 1.240
C6H5CN phenyl cyanide 13.262 11.981 1.282
C6H4Cl2 1,3-dichlorobenzene 15.082 13.729 1.353
C5H12 Butane, 2-methyl- 10.300 8.770 1.531
C10H8 Azulene 19.797 15.520 4.277
MgO magnesium oxide 7.596 1.750 5.846