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Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.11.

Comparison of polarizabilities for MP2=FULL/6-31+G**

species name calculated experimental difference
C4H8O2 Butanoic acid 7.898    
CaO Calcium monoxide -10.650 2.841 -13.491
NaLi lithium sodium 35.043 39.999 -4.957
N2 Nitrogen diatomic -3.142 1.710 -4.852
SiH3Cl chlorosilane 4.742 9.113 -4.371
ClF3 Chlorine trifluoride 3.803 7.483 -3.681
ClF3 Chlorine trifluoride 4.220 7.483 -3.263
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.296 17.886 -2.590
PBr3 Phosphorus tribromide 12.087 14.380 -2.292
BeH2 beryllium dihydride 2.236 4.340 -2.105
(CH3)3CC(CH3)3 tetramethylbutane 13.556 15.610 -2.053
BCl3 Borane, trichloro- 6.665 8.700 -2.035
GeCl4 Germanium Tetrachloride 10.479 12.490 -2.011
C10H22 Decane 17.131 19.100 -1.969
AsCl3 Arsenous trichloride 9.417 11.370 -1.953
C9H20 Nonane 15.423 17.370 -1.947
Si2H6 disilane 7.563 9.410 -1.847
HCCCl Chloroacetylene 4.294 6.070 -1.775
Cl2CS Thiophosgene 7.825 9.573 -1.748
CH2Cl2 Methylene chloride 4.945 6.659 -1.715
CH2Br2 dibromomethane 7.064 8.680 -1.616
P Phosphorus atom 2.052 3.630 -1.578
C16H10 Pyrene 28.144 29.720 -1.576
CSe2 Carbon diselenide 9.705 11.269 -1.565
CCl3CHO trichloroacetaldehyde 8.947 10.500 -1.553
CH3CHBrCH3 i-propyl bromide 8.059 9.600 -1.541
C6H15N triethylamine 11.849 13.380 -1.531
Cl2 Chlorine diatomic 3.096 4.610 -1.514
CCl4 Carbon tetrachloride 8.502 10.002 -1.501
CCl4 Carbon tetrachloride 8.503 10.002 -1.499
CS2 Carbon disulfide 7.255 8.749 -1.494
CHCl3 Chloroform 6.727 8.129 -1.403
H2Se Hydrogen selenide 3.374 4.770 -1.396
H2Se Hydrogen selenide 3.374 4.770 -1.396
AsH3 Arsine 4.077 5.468 -1.391
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.641 8.000 -1.360
SiH4 Silane 3.430 4.777 -1.348
SiH4 Silane 3.430 4.777 -1.348
NO2 Nitrogen dioxide 1.570 2.910 -1.340
NO2 Nitrogen dioxide 1.576 2.910 -1.334
CH3SCH3 Dimethyl sulfide 6.219 7.550 -1.331
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.071 8.401 -1.329
BBr3 Boron tribromide 10.044 11.351 -1.307
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.209 6.499 -1.290
CH3Br methyl bromide 4.337 5.610 -1.273
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.240 6.499 -1.259
C2H4S Thiirane 5.666 6.910 -1.244
CH3CH2CH2CN Butanenitrile 7.172 8.400 -1.228
C4H10O Methyl propyl ether 7.633 8.860 -1.227
CH3CH2SH ethanethiol 6.159 7.380 -1.221
C6H12 hex-1-ene 10.433 11.650 -1.217
C3H7OC3H7 di-n-propyl ether 11.016 12.219 -1.203
BrCN Cyanogen bromide 4.621 5.824 -1.203
C5H10O 3-Pentanone 8.766 9.930 -1.164
Cl Chlorine atom 1.020 2.180 -1.160
Cl Chlorine atom 1.020 2.180 -1.160
C5H10 Cyclopentane 8.014 9.170 -1.156
CH3CH2SH ethanethiol 6.246 7.380 -1.134
CHCCH2CH3 1-Butyne 6.277 7.410 -1.133
CH2ClCH2OH 2-Chloroethanol 5.755 6.880 -1.126
CH3Cl Methyl chloride 3.296 4.416 -1.119
CH3Cl Methyl chloride 3.297 4.416 -1.119
H2S Hydrogen sulfide 2.523 3.631 -1.107
H2S Hydrogen sulfide 2.524 3.631 -1.107
NH2CH2CH2CH3 1-Propanamine 6.597 7.700 -1.102
O3 Ozone 1.989 3.079 -1.090
CH3CH2CH2Br n-propyl bromide 7.989 9.070 -1.081
CH3CCH propyne 4.486 5.550 -1.064
CH3CH2CH2CH3 Butane 6.956 8.020 -1.064
C2H5Br Ethyl bromide 6.231 7.280 -1.049
C4H10O Ethoxy ethane 7.697 8.730 -1.033
HCl Hydrogen chloride 1.509 2.515 -1.005
HCl Hydrogen chloride 1.510 2.515 -1.005
C4H10O 1-Butanol 7.565 8.570 -1.005
C2H6O2S Dimethyl sulfone 7.399 8.401 -1.002
C10H16 adamantane 14.935 15.930 -0.995
CH3CH(CH3)CH3 Isobutane 7.016 8.009 -0.993
CF2Cl2 difluorodichloromethane 5.387 6.370 -0.983
C5H8O Cyclopentanone 8.299 9.250 -0.951
PH3 Phosphine 3.315 4.237 -0.922
Ar Argon atom 0.742 1.664 -0.922
PH3 Phosphine 3.315 4.237 -0.922
As4 Arsenic tetramer 16.398 17.293 -0.895
CH3OCH3 Dimethyl ether 4.283 5.160 -0.876
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.190 8.049 -0.860
CH3CH2OH Ethanol 4.265 5.112 -0.848
B2H6 Diborane 4.290 5.115 -0.826
B2H6 Diborane 4.290 5.115 -0.826
CH2CHCH2CH3 1-Butene 7.013 7.830 -0.817
CH3SH Methanethiol 4.375 5.186 -0.811
CH3SH Methanethiol 4.375 5.186 -0.811
CH3CH2COOH Propanoic Acid 6.152 6.960 -0.808
CH3SOCH3 Dimethyl sulfoxide 7.163 7.969 -0.807
C3H6 Cyclopropane 4.834 5.640 -0.806
CH2CHCHO Acrolein 5.573 6.379 -0.806
C2H2 Acetylene 2.685 3.487 -0.801
CH3CH2CHO Propanal 5.548 6.350 -0.801
C4H2 Diacetylene 6.012 6.811 -0.798
C4H2 Diacetylene 6.012 6.811 -0.798
C2H5CN ethyl cyanide 5.463 6.240 -0.777
C3H7OH 1-Propanol 5.906 6.670 -0.763
C4H8O2 Ethyl acetate 7.872 8.620 -0.748
C2N2 Cyanogen 4.269 5.015 -0.746
CF3Cl Methane, chlorotrifluoro- 3.908 4.650 -0.742
CH2CHCH3 Propene 5.257 5.990 -0.733
C2H4 Ethylene 3.471 4.188 -0.717
C2H4 Ethylene 3.471 4.188 -0.717
C2H4O Ethylene oxide 3.741 4.431 -0.690
OCS Carbonyl sulfide 4.403 5.090 -0.687
N2H4 Hydrazine 2.792 3.460 -0.668
CH3COCH3 Acetone 5.615 6.270 -0.655
HCOOC2H5 Ethyl formate 6.237 6.880 -0.643
C3H8 Propane 5.283 5.921 -0.639
C3H8 Propane 5.283 5.921 -0.638
C2H6 Ethane 3.596 4.226 -0.630
C2H6 Ethane 3.597 4.226 -0.630
H Hydrogen atom 0.038 0.667 -0.629
H Hydrogen atom 0.038 0.667 -0.629
GeH4 Germane 4.148 4.770 -0.622
GeH4 Germane 4.148 4.770 -0.622
CH3OH Methyl alcohol 2.592 3.210 -0.617
C3H7ONO Propyl nitrite 7.885 8.500 -0.615
C4H4O Furan 6.621 7.230 -0.609
CH2CHCHO Acrolein 5.774 6.379 -0.606
C6H5F Fluorobenzene 9.605 10.200 -0.595
CH3NH2 methyl amine 3.178 3.754 -0.575
CH3NH2 methyl amine 3.178 3.754 -0.575
H2CO Formaldehyde 2.200 2.770 -0.570
H2CO Formaldehyde 2.200 2.770 -0.570
H2CO Formaldehyde 2.200 2.770 -0.569
CH2CO Ketene 3.831 4.400 -0.569
NO Nitric oxide 1.134 1.698 -0.564
NO Nitric oxide 1.134 1.698 -0.564
C10H8 naphthalene 16.845 17.400 -0.554
NH3 Ammonia 1.549 2.103 -0.554
NH3 Ammonia 1.550 2.103 -0.553
C Carbon atom 1.216 1.760 -0.544
C Carbon atom 1.216 1.760 -0.544
HCN Hydrogen cyanide 2.062 2.593 -0.531
HCN Hydrogen cyanide 2.063 2.593 -0.531
O2 Oxygen diatomic 1.036 1.562 -0.526
O2 Oxygen diatomic 1.036 1.562 -0.526
CH2F2 Methane, difluoro- 2.237 2.761 -0.524
C6H4Cl2 1,3-dichlorobenzene 13.210 13.729 -0.519
CH4 Methane 1.936 2.448 -0.512
CH4 Methane 1.936 2.448 -0.512
CH3CN Acetonitrile 3.771 4.280 -0.509
H2O Water 1.002 1.501 -0.499
H2O Water 1.003 1.501 -0.498
O2 Oxygen diatomic 1.074 1.562 -0.487
CH2CCH2 allene 5.212 5.690 -0.478
CH3F Methyl fluoride 2.076 2.540 -0.464
CH3F Methyl fluoride 2.077 2.540 -0.463
C4H5N Pyrrole 7.488 7.940 -0.452
SeF6 Selenium hexafluoride 4.868 5.320 -0.452
C3H6O3 1,3,5-Trioxane 6.584 7.020 -0.435
N Nitrogen atom 0.672 1.100 -0.428
H2 Hydrogen diatomic 0.361 0.787 -0.427
CHONH2 formamide 3.664 4.080 -0.416
GeF4 Germanium tetrafluoride 3.637 4.050 -0.413
GeF4 Germanium tetrafluoride 3.637 4.050 -0.413
CHONH2 formamide 3.667 4.080 -0.413
C3H4N2 1H-Imidazole 6.686 7.090 -0.404
Li Lithium atom 23.937 24.330 -0.393
Li Lithium atom 23.937 24.330 -0.393
CH3NO2 Methane, nitro- 4.414 4.800 -0.386
CH3NO2 Methane, nitro- 4.414 4.800 -0.386
CHF3 Methane, trifluoro- 2.416 2.801 -0.385
N Nitrogen atom 0.734 1.100 -0.366
CF3CHF2 pentafluoroethane 4.264 4.623 -0.359
HCOOH Formic acid 2.967 3.319 -0.352
HCOOH Formic acid 2.967 3.319 -0.352
C6H6 Benzene 9.609 9.959 -0.350
O Oxygen atom 0.460 0.802 -0.342
NF3 Nitrogen trifluoride 2.475 2.810 -0.335
N2O Nitrous oxide 2.682 2.998 -0.315
N2O Nitrous oxide 2.684 2.998 -0.314
CH3CHO Acetaldehyde 3.973 4.278 -0.305
CH3CHO Acetaldehyde 3.974 4.278 -0.304
HCOOH Formic acid 3.024 3.319 -0.295
SF6 Sulfur Hexafluoride 4.229 4.490 -0.261
SF6 Sulfur Hexafluoride 4.229 4.490 -0.261
SO2 Sulfur dioxide 3.628 3.882 -0.255
CO Carbon monoxide 1.703 1.953 -0.250
HF Hydrogen fluoride 0.557 0.800 -0.243
HF Hydrogen fluoride 0.557 0.800 -0.243
C2F6 hexafluoroethane 4.427 4.668 -0.241
F Fluorine atom 0.330 0.557 -0.227
F Fluorine atom 0.330 0.557 -0.227
F2 Fluorine diatomic 0.952 1.160 -0.208
N2 Nitrogen diatomic 1.514 1.710 -0.196
N2 Nitrogen diatomic 1.514 1.710 -0.196
N2 Nitrogen diatomic 1.514 1.710 -0.196
CO Carbon monoxide 1.767 1.953 -0.186
H2+ Hydrogen cation 0.294 0.469 -0.175
CO2 Carbon dioxide 2.339 2.507 -0.168
CO2 Carbon dioxide 2.339 2.507 -0.168
F2SO Thionyl Fluoride 3.759 3.927 -0.168
He Helium atom 0.057 0.208 -0.152
Ne Neon atom 0.259 0.381 -0.122
Ne Neon atom 0.259 0.381 -0.122
PF5 Phosphorus pentafluoride 3.534 3.650 -0.115
SO3 Sulfur trioxide 4.190 4.297 -0.107
C3F6 hexafluoropropene 5.891 5.838 0.053
Be Beryllium atom 5.990 5.600 0.390
Be Beryllium atom 5.990 5.600 0.390
Na Sodium atom 27.375 24.110 3.266
C10H8 Azulene 18.886 15.520 3.366