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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 3.567    
CH3CHClCH2CH3 Butane, 2-chloro- 7.618 12.499 -4.881
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.664 11.301 -3.637
(CH3)3CC(CH3)3 tetramethylbutane 12.177 15.610 -3.432
PCl3 Phosphorus trichloride 7.311 10.634 -3.323
SiCl4 Silane, tetrachloro- 8.049 11.269 -3.220
C5H12O 1-Pentanol 8.420 11.581 -3.160
C9H20 Nonane 14.224 17.370 -3.146
AsCl3 Arsenous trichloride 8.371 11.370 -2.999
CCl4 Carbon tetrachloride 7.016 10.002 -2.987
BCl3 Borane, trichloro- 5.795 8.700 -2.905
CH3CCl3 Ethane, 1,1,1-trichloro- 7.223 10.120 -2.896
CH2CHCHCH2 1,3-Butadiene 6.075 8.881 -2.806
C5H11Cl Pentane, 1-chloro- 9.241 12.000 -2.759
CHClCCl2 Trichloroethylene 7.085 9.751 -2.665
C6H4Cl2 1,3-dichlorobenzene 11.173 13.729 -2.556
CHCl3 Chloroform 5.584 8.129 -2.546
CSe2 Carbon diselenide 8.726 11.269 -2.544
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.898 8.401 -2.503
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.542 8.030 -2.488
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.694 8.150 -2.456
CH2Cl2 Methylene chloride 4.205 6.659 -2.455
C6H12 hex-1-ene 9.202 11.650 -2.448
Si2H6 disilane 6.975 9.410 -2.435
C5H12 Propane, 2,2-dimethyl- 7.839 10.240 -2.401
CH3CHCl2 Ethane, 1,1-dichloro- 5.837 8.161 -2.323
C6H10 1-Hexyne 8.578 10.900 -2.323
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.717 8.000 -2.284
CH2CCl2 Ethene, 1,1-dichloro- 5.570 7.830 -2.260
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.629 9.879 -2.251
CS2 Carbon disulfide 6.506 8.749 -2.242
C6H5F Fluorobenzene 8.017 10.200 -2.183
C5H10 2-Pentene, (E)- 7.670 9.839 -2.169
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.857 8.000 -2.143
C6H14 Hexane 9.498 11.630 -2.132
C5H12O Propane, 1-ethoxy- 8.559 10.680 -2.121
C5H5N Pyridine 7.373 9.493 -2.120
CCl2O Phosgene 4.699 6.790 -2.091
CH3SCH3 Dimethyl sulfide 5.491 7.550 -2.059
CH3CH2Cl Ethyl chloride 4.533 6.590 -2.057
C2H6O2S Dimethyl sulfone 6.359 8.401 -2.041
C6H6 Benzene 7.937 9.959 -2.022
C4H5N Pyrrole 5.924 7.940 -2.015
C5H10O 3-Pentanone 7.915 9.930 -2.015
CH3CH2SH ethanethiol 5.403 7.380 -1.977
Cl2 Chlorine diatomic 2.641 4.610 -1.969
Cl2 Chlorine diatomic 2.641 4.610 -1.969
C2H4S Thiirane 4.960 6.910 -1.950
CH3CH2SH ethanethiol 5.430 7.380 -1.950
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.557 6.499 -1.942
C5H12 Pentane 7.941 9.879 -1.939
CH3CH(NH2)CH3 2-Propanamine 5.841 7.769 -1.928
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.576 6.499 -1.923
CF2Cl2 difluorodichloromethane 4.450 6.370 -1.921
C4H10O Methyl propyl ether 6.940 8.860 -1.920
CHOCHCHCH3 2-Butenal 6.601 8.500 -1.899
CH2ClCH2OH 2-Chloroethanol 5.003 6.880 -1.877
C4H4O Furan 5.356 7.230 -1.874
NH2CH2CH2CH3 1-Propanamine 5.835 7.700 -1.865
C4H2 Diacetylene 4.950 6.811 -1.860
C4H2 Diacetylene 4.950 6.811 -1.860
C5H10 Cyclopentane 7.314 9.170 -1.856
C5H8O Cyclopentanone 7.411 9.250 -1.839
CH3SOCH3 Dimethyl sulfoxide 6.145 7.969 -1.824
CH3CCCH3 2-Butyne 5.659 7.480 -1.821
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.067 7.880 -1.813
C2H5SC2H5 Diethyl sulfide 8.740 10.549 -1.810
H2Se Hydrogen selenide 2.976 4.770 -1.794
C4H4S Thiophene 7.232 9.010 -1.778
C4H10O 2-Butanol, (.+/-.)- 6.827 8.570 -1.743
CHOCH2CH2CH3 Butanal 6.452 8.180 -1.728
CH3CCH propyne 3.827 5.550 -1.723
C4H10O Ethoxy ethane 7.014 8.730 -1.715
C4H5N (E)-2-Butenenitrile 6.491 8.201 -1.709
CH3CHCHCH3 2-Butene, (E)- 6.177 7.880 -1.704
C5H9N Propanenitrile, 2,2-dimethyl- 7.893 9.591 -1.698
C3H8O3 1,2,3-Propanetriol 6.184 7.860 -1.675
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.392 8.049 -1.657
CH3CH(CH3)CH3 Isobutane 6.366 8.009 -1.644
CH3CH(CH3)CH3 Isobutane 6.366 8.009 -1.644
NO2 Nitrogen dioxide 1.280 2.910 -1.630
NO2 Nitrogen dioxide 1.280 2.910 -1.630
C4H4O2 2-Oxetanone, 4-methylene- 6.376 8.000 -1.624
CH3CH2CH2CH3 Butane 6.398 8.020 -1.622
SiH4 Silane 3.171 4.777 -1.607
SiH4 Silane 3.171 4.777 -1.607
C4H8O2 Ethyl acetate 7.025 8.620 -1.595
O3 Ozone 1.502 3.079 -1.577
C4H8O2 1,4-Dioxane 6.862 8.430 -1.568
C4H8O Furan, tetrahydro- 6.326 7.880 -1.554
CH3CH2NH2 Ethylamine 4.321 5.870 -1.548
CH2CHCH3 Propene 4.484 5.990 -1.505
H2S Hydrogen sulfide 2.136 3.631 -1.494
H2S Hydrogen sulfide 2.136 3.631 -1.494
CH3Cl Methyl chloride 2.928 4.416 -1.487
PF3 Phosphorus trifluoride 2.930 4.414 -1.485
CF3Cl Methane, chlorotrifluoro- 3.176 4.650 -1.474
C2H6O2 1,2-Ethanediol 4.266 5.710 -1.444
CH3CH2CHO Propanal 4.923 6.350 -1.427
C2H2 Acetylene 2.093 3.487 -1.393
CH3COOCH3 methyl acetate 5.444 6.811 -1.366
Cl Chlorine atom 0.817 2.180 -1.363
CH2CCH2 allene 4.328 5.690 -1.362
CH3CHOHCH3 Isopropyl alcohol 5.321 6.670 -1.349
CH3COCH3 Acetone 4.924 6.270 -1.345
SeF6 Selenium hexafluoride 3.984 5.320 -1.335
C3H6O3 1,3,5-Trioxane 5.685 7.020 -1.335
C2H4 Ethylene 2.855 4.188 -1.332
C2H4 Ethylene 2.855 4.188 -1.332
C3H6 Cyclopropane 4.316 5.640 -1.324
C2N2 Cyanogen 3.695 5.015 -1.319
C2N2 Cyanogen 3.695 5.015 -1.319
CH2CO Ketene 3.088 4.400 -1.312
CH3OCH3 Dimethyl ether 3.857 5.160 -1.303
CH3CONH2 Acetamide 4.389 5.670 -1.281
CH3CH2OH Ethanol 3.833 5.112 -1.280
HCl Hydrogen chloride 1.243 2.515 -1.272
HCl Hydrogen chloride 1.243 2.515 -1.272
CH3COOH Acetic acid 3.885 5.149 -1.264
PH3 Phosphine 2.983 4.237 -1.254
PH3 Phosphine 2.983 4.237 -1.254
OCS Carbonyl sulfide 3.842 5.090 -1.248
N2H4 Hydrazine 2.219 3.460 -1.242
HCOOC2H5 Ethyl formate 5.639 6.880 -1.241
N(CH3)3 Trimethylamine 5.902 7.076 -1.174
CHONH2 formamide 2.944 4.080 -1.135
CHONH2 formamide 2.947 4.080 -1.133
CH3OCHO methyl formate 3.921 5.050 -1.129
CH3NHCH3 Dimethylamine 4.351 5.447 -1.096
C2H4O Ethylene oxide 3.341 4.431 -1.090
Ar Argon atom 0.591 1.664 -1.073
CH3NO2 Methane, nitro- 3.728 4.800 -1.072
C3H8 Propane 4.870 5.921 -1.051
CH3CF3 Ethane, 1,1,1-trifluoro- 3.384 4.400 -1.015
SF6 Sulfur Hexafluoride 3.483 4.490 -1.007
CH3NH2 methyl amine 2.779 3.754 -0.974
CH3NH2 methyl amine 2.779 3.754 -0.974
C5H8 Spiropentane 7.089 8.049 -0.960
CH3CN Acetonitrile 3.322 4.280 -0.958
C3H2N2 Malononitrile 4.865 5.790 -0.925
CH3OH Methyl alcohol 2.295 3.210 -0.914
SO2 Sulfur dioxide 2.975 3.882 -0.908
C5H12 Butane, 2-methyl- 7.865 8.770 -0.905
HCOOH Formic acid 2.415 3.319 -0.905
SiF4 Silicon tetrafluoride 2.430 3.319 -0.890
HCN Hydrogen cyanide 1.711 2.593 -0.882
NH3 Ammonia 1.223 2.103 -0.880
NH3 Ammonia 1.223 2.103 -0.880
C2H6 Ethane 3.357 4.226 -0.869
NF3 Nitrogen trifluoride 1.946 2.810 -0.864
H2CO Formaldehyde 1.909 2.770 -0.860
CHF3 Methane, trifluoro- 1.962 2.801 -0.839
CH2F2 Methane, difluoro- 1.923 2.761 -0.837
NO Nitric oxide 0.865 1.698 -0.834
NO Nitric oxide 0.865 1.698 -0.834
CF4 Carbon tetrafluoride 1.999 2.824 -0.826
CH3CHO Acetaldehyde 3.453 4.278 -0.825
C Carbon atom 0.954 1.760 -0.806
O2 Oxygen diatomic 0.793 1.562 -0.769
O2 Oxygen diatomic 0.793 1.562 -0.769
N2O Nitrous oxide 2.232 2.998 -0.765
N2O Nitrous oxide 2.232 2.998 -0.765
BF3 Borane, trifluoro- 1.663 2.420 -0.757
PF5 Phosphorus pentafluoride 2.898 3.650 -0.752
H2O Water 0.765 1.501 -0.736
CH3F Methyl fluoride 1.883 2.540 -0.657
CH3F Methyl fluoride 1.883 2.540 -0.657
H Hydrogen atom 0.038 0.667 -0.629
H Hydrogen atom 0.038 0.667 -0.629
CH4 Methane 1.830 2.448 -0.618
CH4 Methane 1.830 2.448 -0.618
Be Beryllium atom 5.029 5.600 -0.571
Be Beryllium atom 5.029 5.600 -0.571
CO2 Carbon dioxide 1.965 2.507 -0.542
CO2 Carbon dioxide 1.965 2.507 -0.542
CO Carbon monoxide 1.439 1.953 -0.514
CO Carbon monoxide 1.439 1.953 -0.514
N Nitrogen atom 0.605 1.100 -0.495
N2 Nitrogen diatomic 1.253 1.710 -0.457
N2 Nitrogen diatomic 1.253 1.710 -0.457
N2 Nitrogen diatomic 1.253 1.710 -0.457
O Oxygen atom 0.353 0.802 -0.449
H2 Hydrogen diatomic 0.361 0.787 -0.427
H2 Hydrogen diatomic 0.361 0.787 -0.427
F2 Fluorine diatomic 0.738 1.160 -0.422
F2 Fluorine diatomic 0.738 1.160 -0.422
HF Hydrogen fluoride 0.419 0.800 -0.382
HF Hydrogen fluoride 0.419 0.800 -0.382
F Fluorine atom 0.248 0.557 -0.309
F Fluorine atom 0.248 0.557 -0.309
MgO magnesium oxide 1.551 1.750 -0.199
Ne Neon atom 0.183 0.381 -0.198
Ne Neon atom 0.183 0.381 -0.198
He Helium atom 0.057 0.208 -0.152
H2+ Hydrogen cation 0.324 0.469 -0.145
C10H8 Azulene 15.939 15.520 0.419
Li Lithium atom 25.594 24.330 1.264
Na Sodium atom 33.229 24.110 9.120