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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 MP2/6-31G

species name calculated experimental difference
HCCCl Chloroacetylene 3.237    
O2 Oxygen diatomic -3.941 1.562 -5.502
O2 Oxygen diatomic -3.941 1.562 -5.502
CH3CHClCH2CH3 Butane, 2-chloro- 7.626 12.499 -4.873
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.687 11.301 -3.614
(CH3)3CC(CH3)3 tetramethylbutane 12.194 15.610 -3.416
CSe2 Carbon diselenide 7.994 11.269 -3.276
C5H12O 1-Pentanol 8.406 11.581 -3.175
C9H20 Nonane 14.238 17.370 -3.132
BCl3 Borane, trichloro- 5.638 8.700 -3.062
CCl4 Carbon tetrachloride 6.996 10.002 -3.006
CH2CHCHCH2 1,3-Butadiene 5.903 8.881 -2.978
CHClCCl2 Trichloroethylene 6.775 9.751 -2.975
CH3CCl3 Ethane, 1,1,1-trichloro- 7.225 10.120 -2.895
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.252 8.030 -2.779
C6H4Cl2 1,3-dichlorobenzene 10.960 13.729 -2.770
C5H11Cl Pentane, 1-chloro- 9.281 12.000 -2.719
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.705 8.401 -2.695
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.488 8.150 -2.662
CHCl3 Chloroform 5.499 8.129 -2.630
CFCl3 Trichloromonofluoromethane 5.655 8.249 -2.595
CH2Cl2 Methylene chloride 4.106 6.659 -2.553
C6H12 hex-1-ene 9.153 11.650 -2.498
AsCl3 Arsenous trichloride 8.891 11.370 -2.480
CH2CCl2 Ethene, 1,1-dichloro- 5.360 7.830 -2.470
C6H10 1-Hexyne 8.449 10.900 -2.452
C5H12 Propane, 2,2-dimethyl- 7.844 10.240 -2.395
H2Se Hydrogen selenide 2.394 4.770 -2.376
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.629 8.000 -2.371
CH3CHCl2 Ethane, 1,1-dichloro- 5.807 8.161 -2.354
C6H5F Fluorobenzene 7.866 10.200 -2.334
C5H10 2-Pentene, (E)- 7.603 9.839 -2.237
SiCl4 Silane, tetrachloro- 9.040 11.269 -2.230
C4H2 Diacetylene 4.594 6.811 -2.217
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.680 9.879 -2.200
C5H5N Pyridine 7.301 9.493 -2.193
C4H2 Diacetylene 4.633 6.811 -2.178
C4H2 Diacetylene 4.633 6.811 -2.178
C4H5N Pyrrole 5.800 7.940 -2.140
PCl3 Phosphorus trichloride 8.506 10.634 -2.128
C6H14 Hexane 9.506 11.630 -2.124
C6H6 Benzene 7.852 9.959 -2.108
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.897 8.000 -2.103
CF2Cl2 difluorodichloromethane 4.270 6.370 -2.101
CH3CH2Cl Ethyl chloride 4.501 6.590 -2.089
C5H12O Propane, 1-ethoxy- 8.604 10.680 -2.075
C5H10O 3-Pentanone 7.875 9.930 -2.055
Cl2 Chlorine diatomic 2.562 4.610 -2.048
Cl2 Chlorine diatomic 2.563 4.610 -2.047
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.453 6.499 -2.046
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.454 6.499 -2.046
CS2 Carbon disulfide 6.716 8.749 -2.033
CCl2O Phosgene 4.778 6.790 -2.012
CH3CH(NH2)CH3 2-Propanamine 5.778 7.769 -1.991
CHOCHCHCH3 2-Butenal 6.509 8.500 -1.991
C4H4O Furan 5.241 7.230 -1.989
Si2H6 disilane 7.451 9.410 -1.958
CH3SCH3 Dimethyl sulfide 5.600 7.550 -1.950
CH2ClCH2OH 2-Chloroethanol 4.939 6.880 -1.941
NH2CH2CH2CH3 1-Propanamine 5.759 7.700 -1.940
C5H12 Pentane 7.944 9.879 -1.935
C4H10O Methyl propyl ether 6.954 8.860 -1.906
CH3CH2SH ethanethiol 5.487 7.380 -1.892
CH3CH2SH ethanethiol 5.499 7.380 -1.881
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.001 7.880 -1.879
C4H5N (E)-2-Butenenitrile 6.328 8.201 -1.872
CH3CCH propyne 3.680 5.550 -1.870
C2H4S Thiirane 5.062 6.910 -1.847
C5H8O Cyclopentanone 7.413 9.250 -1.837
C5H10 Cyclopentane 7.349 9.170 -1.821
C4H4S Thiophene 7.194 9.010 -1.816
C3H8O3 1,2,3-Propanetriol 6.067 7.860 -1.793
CHOCH2CH2CH3 Butanal 6.393 8.180 -1.787
CH3CHCHCH3 2-Butene, (E)- 6.099 7.880 -1.781
C4H10O 2-Butanol, (.+/-.)- 6.789 8.570 -1.780
C5H9N Propanenitrile, 2,2-dimethyl- 7.843 9.591 -1.747
CF3Cl Methane, chlorotrifluoro- 2.932 4.650 -1.718
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.338 8.049 -1.711
Cl Chlorine atom 0.491 2.180 -1.689
C4H10O Ethoxy ethane 7.042 8.730 -1.688
NO2 Nitrogen dioxide 1.229 2.910 -1.681
NO2 Nitrogen dioxide 1.229 2.910 -1.681
CH3CH(CH3)CH3 Isobutane 6.366 8.009 -1.643
CH3CH(CH3)CH3 Isobutane 6.366 8.009 -1.643
C2H5SC2H5 Diethyl sulfide 8.909 10.549 -1.640
CH3CH2NH2 Ethylamine 4.235 5.870 -1.634
CH3CH2CH2CH3 Butane 6.398 8.020 -1.622
C4H4O2 2-Oxetanone, 4-methylene- 6.417 8.000 -1.583
CH2CHCH3 Propene 4.416 5.990 -1.574
CH3SOCH3 Dimethyl sulfoxide 6.404 7.969 -1.565
CH3Cl Methyl chloride 2.851 4.416 -1.565
C4H8O2 Ethyl acetate 7.068 8.620 -1.552
H2S Hydrogen sulfide 2.093 3.631 -1.537
H2S Hydrogen sulfide 2.093 3.631 -1.537
C4H8O Furan, tetrahydro- 6.347 7.880 -1.534
C2H6O2 1,2-Ethanediol 4.182 5.710 -1.528
C4H8O2 1,4-Dioxane 6.903 8.430 -1.528
C2H2 Acetylene 1.960 3.487 -1.527
O3 Ozone 1.569 3.079 -1.511
HCl Hydrogen chloride 1.017 2.515 -1.498
HCl Hydrogen chloride 1.017 2.515 -1.498
C2N2 Cyanogen 3.528 5.015 -1.487
C2N2 Cyanogen 3.528 5.015 -1.487
CH3CH2CHO Propanal 4.865 6.350 -1.485
PF3 Phosphorus trifluoride 2.941 4.414 -1.473
CH2CCH2 allene 4.242 5.690 -1.448
N2H4 Hydrazine 2.012 3.460 -1.448
SiH4 Silane 3.343 4.777 -1.434
SiH4 Silane 3.343 4.777 -1.434
Ar Argon atom 0.237 1.664 -1.428
C2H4 Ethylene 2.783 4.188 -1.405
C2H4 Ethylene 2.783 4.188 -1.405
CH3CHOHCH3 Isopropyl alcohol 5.281 6.670 -1.388
CH3COCH3 Acetone 4.885 6.270 -1.385
CH3CONH2 Acetamide 4.322 5.670 -1.347
CH3COOCH3 methyl acetate 5.466 6.811 -1.345
CH2CO Ketene 3.063 4.400 -1.336
C3H6 Cyclopropane 4.307 5.640 -1.333
CH3CH2OH Ethanol 3.787 5.112 -1.325
C3H6O3 1,3,5-Trioxane 5.695 7.020 -1.324
CH3OCH3 Dimethyl ether 3.838 5.160 -1.322
C2H6O2S Dimethyl sulfone 7.080 8.401 -1.321
CH3COOH Acetic acid 3.846 5.149 -1.303
SeF6 Selenium hexafluoride 4.050 5.320 -1.270
CH3CF3 Ethane, 1,1,1-trifluoro- 3.184 4.400 -1.216
CHONH2 formamide 2.873 4.080 -1.206
CHONH2 formamide 2.873 4.080 -1.206
HCOOC2H5 Ethyl formate 5.695 6.880 -1.185
NO Nitric oxide 0.514 1.698 -1.184
NO Nitric oxide 0.514 1.698 -1.184
OCS Carbonyl sulfide 3.907 5.090 -1.184
N(CH3)3 Trimethylamine 5.912 7.076 -1.164
PH3 Phosphine 3.093 4.237 -1.144
PH3 Phosphine 3.093 4.237 -1.144
CH3NHCH3 Dimethylamine 4.306 5.447 -1.142
CH3OCHO methyl formate 3.920 5.050 -1.131
CH3NO2 Methane, nitro- 3.704 4.800 -1.096
NH3 Ammonia 1.015 2.103 -1.087
NH3 Ammonia 1.015 2.103 -1.087
CH3NH2 methyl amine 2.666 3.754 -1.087
CH3NH2 methyl amine 2.666 3.754 -1.087
C2H4O Ethylene oxide 3.357 4.431 -1.074
CF4 Carbon tetrafluoride 1.759 2.824 -1.066
C3H8 Propane 4.863 5.921 -1.059
CHF3 Methane, trifluoro- 1.744 2.801 -1.056
C3H2N2 Malononitrile 4.734 5.790 -1.055
CH3CN Acetonitrile 3.244 4.280 -1.035
CH2F2 Methane, difluoro- 1.747 2.761 -1.013
MgO magnesium oxide 0.742 1.750 -1.008
SiF4 Silicon tetrafluoride 2.333 3.319 -0.987
NF3 Nitrogen trifluoride 1.825 2.810 -0.984
CH3OH Methyl alcohol 2.229 3.210 -0.981
HCOOH Formic acid 2.351 3.319 -0.968
C5H8 Spiropentane 7.087 8.049 -0.963
H2CO Formaldehyde 1.810 2.770 -0.959
HCN Hydrogen cyanide 1.644 2.593 -0.949
BF3 Borane, trifluoro- 1.474 2.420 -0.946
C5H12 Butane, 2-methyl- 7.870 8.770 -0.900
CH3CHO Acetaldehyde 3.387 4.278 -0.891
C2H6 Ethane 3.339 4.226 -0.887
H2O Water 0.647 1.501 -0.854
N2O Nitrous oxide 2.227 2.998 -0.771
N2O Nitrous oxide 2.227 2.998 -0.771
CH3F Methyl fluoride 1.772 2.540 -0.768
CH3F Methyl fluoride 1.773 2.540 -0.767
Be Beryllium atom 4.889 5.600 -0.711
Be Beryllium atom 4.889 5.600 -0.711
C Carbon atom 1.065 1.760 -0.695
SO2 Sulfur dioxide 3.205 3.882 -0.678
F2 Fluorine diatomic 0.500 1.160 -0.660
F2 Fluorine diatomic 0.500 1.160 -0.660
CH4 Methane 1.797 2.448 -0.651
CH4 Methane 1.797 2.448 -0.651
O Oxygen atom 0.243 0.802 -0.559
PF5 Phosphorus pentafluoride 3.108 3.650 -0.542
HF Hydrogen fluoride 0.280 0.800 -0.521
HF Hydrogen fluoride 0.280 0.800 -0.521
CO2 Carbon dioxide 1.990 2.507 -0.517
CO2 Carbon dioxide 1.990 2.507 -0.517
N2 Nitrogen diatomic 1.198 1.710 -0.512
N2 Nitrogen diatomic 1.198 1.710 -0.512
N2 Nitrogen diatomic 1.198 1.710 -0.512
CO Carbon monoxide 1.450 1.953 -0.503
CO Carbon monoxide 1.450 1.953 -0.503
F Fluorine atom 0.093 0.557 -0.464
F Fluorine atom 0.093 0.557 -0.464
N Nitrogen atom 0.642 1.100 -0.458
Ne Neon atom 0.035 0.381 -0.346
Ne Neon atom 0.035 0.381 -0.346
SF6 Sulfur Hexafluoride 4.243 4.490 -0.247
C10H8 Azulene 15.966 15.520 0.446
Li Lithium atom 25.069 24.330 0.739
Na Sodium atom 32.442 24.110 8.333