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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 MP2/3-21G

species name calculated experimental difference
HCCCl Chloroacetylene 2.980    
MgO magnesium oxide -5.983 1.750 -7.733
CH3CHClCH2CH3 Butane, 2-chloro- 7.206 12.499 -5.293
NO2 Nitrogen dioxide -1.633 2.910 -4.544
NO2 Nitrogen dioxide -1.633 2.910 -4.544
(CH3)3CC(CH3)3 tetramethylbutane 11.513 15.610 -4.097
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.314 11.301 -3.986
C9H20 Nonane 13.547 17.370 -3.823
C5H12O 1-Pentanol 7.963 11.581 -3.618
CSe2 Carbon diselenide 7.817 11.269 -3.453
C6H4Cl2 1,3-dichlorobenzene 10.312 13.729 -3.418
CH2CHCHCH2 1,3-Butadiene 5.518 8.881 -3.363
BCl3 Borane, trichloro- 5.339 8.700 -3.361
CHClCCl2 Trichloroethylene 6.446 9.751 -3.305
CCl4 Carbon tetrachloride 6.760 10.002 -3.243
CH3CCl3 Ethane, 1,1,1-trichloro- 6.887 10.120 -3.232
C5H11Cl Pentane, 1-chloro- 8.842 12.000 -3.158
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 4.947 8.030 -3.083
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.334 8.401 -3.067
C6H12 hex-1-ene 8.653 11.650 -2.997
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.225 8.150 -2.925
C6H10 1-Hexyne 7.975 10.900 -2.925
C6H5F Fluorobenzene 7.324 10.200 -2.876
C5H12 Propane, 2,2-dimethyl- 7.382 10.240 -2.858
CHCl3 Chloroform 5.298 8.129 -2.831
SiCl4 Silane, tetrachloro- 8.452 11.269 -2.817
CFCl3 Trichloromonofluoromethane 5.484 8.249 -2.765
CH2CCl2 Ethene, 1,1-dichloro- 5.075 7.830 -2.755
C5H5N Pyridine 6.767 9.493 -2.726
CH2Cl2 Methylene chloride 3.943 6.659 -2.716
C5H10 2-Pentene, (E)- 7.176 9.839 -2.664
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.217 9.879 -2.663
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.352 8.000 -2.648
AsCl3 Arsenous trichloride 8.727 11.370 -2.643
CH3CHCl2 Ethane, 1,1-dichloro- 5.525 8.161 -2.636
C6H6 Benzene 7.331 9.959 -2.628
C6H14 Hexane 9.016 11.630 -2.614
C4H5N Pyrrole 5.359 7.940 -2.581
C4H2 Diacetylene 4.237 6.811 -2.573
C5H10O 3-Pentanone 7.373 9.930 -2.557
C4H2 Diacetylene 4.264 6.811 -2.547
C4H2 Diacetylene 4.264 6.811 -2.547
C5H12O Propane, 1-ethoxy- 8.141 10.680 -2.538
CHOCHCHCH3 2-Butenal 5.966 8.500 -2.534
CS2 Carbon disulfide 6.257 8.749 -2.492
H2Se Hydrogen selenide 2.322 4.770 -2.448
C4H4O Furan 4.835 7.230 -2.395
C4H5N (E)-2-Butenenitrile 5.834 8.201 -2.367
C5H12 Pentane 7.524 9.879 -2.356
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.649 8.000 -2.351
CH3CH(NH2)CH3 2-Propanamine 5.434 7.769 -2.336
CH3CCCH3 2-Butyne 5.153 7.480 -2.327
CH3CH2Cl Ethyl chloride 4.272 6.590 -2.318
C4H4S Thiophene 6.700 9.010 -2.310
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.199 6.499 -2.300
C4H10O Methyl propyl ether 6.560 8.860 -2.300
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.212 6.499 -2.288
CF2Cl2 difluorodichloromethane 4.084 6.370 -2.286
C5H8O Cyclopentanone 6.964 9.250 -2.286
C5H9N Propanenitrile, 2,2-dimethyl- 7.306 9.591 -2.285
NH2CH2CH2CH3 1-Propanamine 5.417 7.700 -2.283
PCl3 Phosphorus trichloride 8.353 10.634 -2.280
CH3SCH3 Dimethyl sulfide 5.287 7.550 -2.263
CH2C(CH3)CH3 1-Propene, 2-methyl- 5.642 7.880 -2.238
CH3CH2SH ethanethiol 5.148 7.380 -2.232
SeF6 Selenium hexafluoride 3.089 5.320 -2.231
CH3CH2SH ethanethiol 5.150 7.380 -2.229
CHOCH2CH2CH3 Butanal 5.964 8.180 -2.216
C5H10 Cyclopentane 6.971 9.170 -2.199
CCl2O Phosgene 4.596 6.790 -2.194
CH2ClCH2OH 2-Chloroethanol 4.687 6.880 -2.193
C4H10O 2-Butanol, (.+/-.)- 6.391 8.570 -2.179
C3H8O3 1,2,3-Propanetriol 5.693 7.860 -2.166
CH3CH(CH3)CN Propanenitrile, 2-methyl- 5.891 8.049 -2.158
Cl2 Chlorine diatomic 2.453 4.610 -2.157
Si2H6 disilane 7.253 9.410 -2.157
Cl2 Chlorine diatomic 2.453 4.610 -2.157
C2H4S Thiirane 4.768 6.910 -2.141
CH3CHCHCH3 2-Butene, (E)- 5.750 7.880 -2.130
CH3CCH propyne 3.426 5.550 -2.124
C2H5SC2H5 Diethyl sulfide 8.438 10.549 -2.112
C4H10O Ethoxy ethane 6.653 8.730 -2.077
C4H4O2 2-Oxetanone, 4-methylene- 5.927 8.000 -2.073
C4H8O2 Ethyl acetate 6.573 8.620 -2.047
CH3CH(CH3)CH3 Isobutane 5.998 8.009 -2.011
CH3CH(CH3)CH3 Isobutane 5.998 8.009 -2.011
CF3Cl Methane, chlorotrifluoro- 2.666 4.650 -1.984
PF3 Phosphorus trifluoride 2.434 4.414 -1.981
CH3CH2CH2CH3 Butane 6.048 8.020 -1.972
C4H8O2 1,4-Dioxane 6.496 8.430 -1.935
C2N2 Cyanogen 3.111 5.015 -1.903
C2N2 Cyanogen 3.111 5.015 -1.903
CH3CH2NH2 Ethylamine 3.985 5.870 -1.885
C4H8O Furan, tetrahydro- 5.997 7.880 -1.883
C2H6O2S Dimethyl sulfone 6.553 8.401 -1.848
CH2CHCH3 Propene 4.143 5.990 -1.847
CH3CH2CHO Propanal 4.508 6.350 -1.842
CH3SOCH3 Dimethyl sulfoxide 6.178 7.969 -1.791
CH3COOCH3 methyl acetate 5.028 6.811 -1.782
C2H6O2 1,2-Ethanediol 3.945 5.710 -1.765
C3H6O3 1,3,5-Trioxane 5.269 7.020 -1.751
CH3CONH2 Acetamide 3.920 5.670 -1.749
Cl Chlorine atom 0.435 2.180 -1.745
CH3COCH3 Acetone 4.531 6.270 -1.739
CH2CCH2 allene 3.958 5.690 -1.732
CH3CHOHCH3 Isopropyl alcohol 4.956 6.670 -1.714
C2H2 Acetylene 1.781 3.487 -1.706
H2S Hydrogen sulfide 1.927 3.631 -1.703
H2S Hydrogen sulfide 1.927 3.631 -1.703
CH3Cl Methyl chloride 2.725 4.416 -1.691
HCOOC2H5 Ethyl formate 5.200 6.880 -1.680
CH2CO Ketene 2.736 4.400 -1.664
CH3COOH Acetic acid 3.494 5.149 -1.656
OCS Carbonyl sulfide 3.467 5.090 -1.624
O3 Ozone 1.469 3.079 -1.610
C2H4 Ethylene 2.591 4.188 -1.597
C2H4 Ethylene 2.591 4.188 -1.597
C3H6 Cyclopropane 4.047 5.640 -1.593
HCl Hydrogen chloride 0.937 2.515 -1.578
HCl Hydrogen chloride 0.937 2.515 -1.578
SiH4 Silane 3.207 4.777 -1.570
SiH4 Silane 3.207 4.777 -1.570
N2H4 Hydrazine 1.898 3.460 -1.562
CH3OCH3 Dimethyl ether 3.601 5.160 -1.558
N(CH3)3 Trimethylamine 5.522 7.076 -1.554
CH3CF3 Ethane, 1,1,1-trifluoro- 2.851 4.400 -1.549
CH3CH2OH Ethanol 3.569 5.112 -1.544
CHONH2 formamide 2.539 4.080 -1.540
CHONH2 formamide 2.539 4.080 -1.540
C3H2N2 Malononitrile 4.287 5.790 -1.502
SiF4 Silicon tetrafluoride 1.862 3.319 -1.457
Ar Argon atom 0.207 1.664 -1.457
SO2 Sulfur dioxide 2.430 3.882 -1.452
CH3NO2 Methane, nitro- 3.361 4.800 -1.439
CH3NHCH3 Dimethylamine 4.034 5.447 -1.413
CF4 Carbon tetrafluoride 1.414 2.824 -1.410
C5H8 Spiropentane 6.650 8.049 -1.399
SF6 Sulfur Hexafluoride 3.111 4.490 -1.379
O2 Oxygen diatomic 0.201 1.562 -1.361
O2 Oxygen diatomic 0.201 1.562 -1.361
PF5 Phosphorus pentafluoride 2.308 3.650 -1.342
C5H12 Butane, 2-methyl- 7.433 8.770 -1.337
C3H8 Propane 4.587 5.921 -1.334
CH3OCHO methyl formate 3.722 5.050 -1.328
C2H4O Ethylene oxide 3.114 4.431 -1.317
CH3CN Acetonitrile 2.966 4.280 -1.313
CHF3 Methane, trifluoro- 1.496 2.801 -1.305
PH3 Phosphine 2.947 4.237 -1.289
PH3 Phosphine 2.947 4.237 -1.289
CH3NH2 methyl amine 2.505 3.754 -1.249
CH3NH2 methyl amine 2.505 3.754 -1.249
HCOOH Formic acid 2.072 3.319 -1.248
NF3 Nitrogen trifluoride 1.597 2.810 -1.213
NO Nitric oxide 0.500 1.698 -1.198
NO Nitric oxide 0.500 1.698 -1.198
CH2F2 Methane, difluoro- 1.583 2.761 -1.177
CH3CHO Acetaldehyde 3.120 4.278 -1.158
NH3 Ammonia 0.952 2.103 -1.150
NH3 Ammonia 0.952 2.103 -1.150
HCN Hydrogen cyanide 1.458 2.593 -1.135
H2CO Formaldehyde 1.636 2.770 -1.134
BF3 Borane, trifluoro- 1.289 2.420 -1.130
CH3OH Methyl alcohol 2.092 3.210 -1.117
N2O Nitrous oxide 1.890 2.998 -1.108
N2O Nitrous oxide 1.890 2.998 -1.108
C2H6 Ethane 3.149 4.226 -1.077
H2O Water 0.595 1.501 -0.906
CH3F Methyl fluoride 1.656 2.540 -0.884
CH3F Methyl fluoride 1.656 2.540 -0.884
CO2 Carbon dioxide 1.671 2.507 -0.836
CO2 Carbon dioxide 1.671 2.507 -0.836
C Carbon atom 1.000 1.760 -0.760
CH4 Methane 1.690 2.448 -0.758
CH4 Methane 1.690 2.448 -0.758
F2 Fluorine diatomic 0.438 1.160 -0.723
F2 Fluorine diatomic 0.438 1.160 -0.723
N2 Nitrogen diatomic 1.013 1.710 -0.697
N2 Nitrogen diatomic 1.013 1.710 -0.697
N2 Nitrogen diatomic 1.013 1.710 -0.697
CO Carbon monoxide 1.286 1.953 -0.667
CO Carbon monoxide 1.286 1.953 -0.667
O Oxygen atom 0.192 0.802 -0.610
N Nitrogen atom 0.541 1.100 -0.559
HF Hydrogen fluoride 0.247 0.800 -0.553
HF Hydrogen fluoride 0.247 0.800 -0.553
F Fluorine atom 0.067 0.557 -0.490
F Fluorine atom 0.067 0.557 -0.490
C10H8 Azulene 15.044 15.520 -0.476
Ne Neon atom 0.017 0.381 -0.364
Ne Neon atom 0.017 0.381 -0.364
Be Beryllium atom 5.340 5.600 -0.260
Be Beryllium atom 5.340 5.600 -0.260
Li Lithium atom 31.218 24.330 6.888
Na Sodium atom 33.044 24.110 8.934