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Comparison of polarizabilities for MP2/aug-cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.614    
NO2 Nitrogen dioxide -4.288 2.910 -7.198
CH3CHClCH2CH3 Butane, 2-chloro- 9.666 12.499 -2.834
CH2ClCH2CH3 Propane, 1-chloro- 7.965 10.000 -2.035
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.793 11.301 -1.508
BeH2 beryllium dihydride 2.890 4.340 -1.450
C6H5Br bromobenzene 13.514 14.700 -1.185
O3 Ozone 2.305 3.079 -0.774
HCCCl Chloroacetylene 5.431 6.070 -0.639
CH3CHBrCH3 i-propyl bromide 9.012 9.600 -0.588
C2H3Br vinyl bromide 7.025 7.590 -0.565
PF3 Phosphorus trifluoride 3.863 4.414 -0.551
PBr3 Phosphorus tribromide 13.872 14.380 -0.508
CH3CH2CH2CN Butanenitrile 7.913 8.400 -0.487
CH3CH2Cl Ethyl chloride 6.143 6.590 -0.446
C6H10O cyclohexanone 10.626 11.061 -0.434
CH2CHCl Ethene, chloro- 5.986 6.410 -0.425
CHBr3 bromoform 11.425 11.840 -0.415
C2H6O2S Dimethyl sulfone 7.991 8.401 -0.409
CH3CH(NH2)CH3 2-Propanamine 7.386 7.769 -0.384
PCl3 Phosphorus trichloride 10.251 10.634 -0.383
AsCl3 Arsenous trichloride 11.005 11.370 -0.365
C5H11Cl Pentane, 1-chloro- 11.643 12.000 -0.357
CH2Cl2 Methylene chloride 6.306 6.659 -0.354
C5H8O Cyclopentanone 8.913 9.250 -0.337
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.164 6.499 -0.335
NH2CH2CH2CH3 1-Propanamine 7.371 7.700 -0.328
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.175 6.499 -0.325
C2H4S Thiirane 6.591 6.910 -0.319
C5H11N Piperidine 10.007 10.320 -0.313
CH3COCH2CH3 2-Butanone 7.881 8.190 -0.309
CH3SCH3 Dimethyl sulfide 7.259 7.550 -0.291
CH2Br2 dibromomethane 8.394 8.680 -0.286
C6H12 hex-1-ene 11.370 11.650 -0.280
C3H6 Cyclopropane 5.362 5.640 -0.278
CHCCH2CH3 1-Butyne 7.135 7.410 -0.275
CH3CH2NH2 Ethylamine 5.605 5.870 -0.264
CH3Br methyl bromide 5.350 5.610 -0.260
CH3CCH propyne 5.294 5.550 -0.256
CHOCH2CH2CH3 Butanal 7.926 8.180 -0.254
CH3CH(CH3)CH3 Isobutane 7.756 8.009 -0.254
SiH4 Silane 4.537 4.777 -0.241
H2Se Hydrogen selenide 4.532 4.770 -0.238
C5H11N Piperidine 10.083 10.320 -0.236
CH3OCH3 Dimethyl ether 4.931 5.160 -0.229
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.181 8.401 -0.219
SeF6 Selenium hexafluoride 5.101 5.320 -0.218
CH3CH2CHO Propanal 6.137 6.350 -0.212
O2 Oxygen diatomic 1.351 1.562 -0.211
C2H4O Ethylene oxide 4.221 4.431 -0.210
C2H8N2 Ethylenediamine 6.994 7.200 -0.206
CH3CH2OH Ethanol 4.907 5.112 -0.206
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.682 7.880 -0.198
CH3CH2COOH Propanoic Acid 6.764 6.960 -0.197
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.855 8.049 -0.195
CHFCl2 fluorodichloromethane 6.417 6.611 -0.194
CH2ClCHCl2 1,1,2-trichloroethane 10.074 10.260 -0.186
C2N2 Cyanogen 4.828 5.015 -0.186
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.702 9.879 -0.178
O2 Oxygen diatomic 1.388 1.562 -0.174
CHOCHCHCH3 2-Butenal 8.330 8.500 -0.170
CH2F2 Methane, difluoro- 2.594 2.761 -0.167
H2CO Formaldehyde 2.610 2.770 -0.159
CH3CH2SH ethanethiol 7.221 7.380 -0.158
C2H5CN ethyl cyanide 6.082 6.240 -0.158
C2H4 Ethylene 4.031 4.188 -0.156
NO Nitric oxide 1.543 1.698 -0.156
CH3CH2SH ethanethiol 7.232 7.380 -0.147
C4H10O Ethoxy ethane 8.591 8.730 -0.139
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.894 8.030 -0.136
HBr hydrogen bromide 3.485 3.616 -0.131
CH2CHCH2CH3 1-Butene 7.702 7.830 -0.128
CH2CHCH3 Propene 5.863 5.990 -0.127
CCl2O Phosgene 6.670 6.790 -0.120
Cl2 Chlorine diatomic 4.494 4.610 -0.116
CH2CHCH2CH2CH3 1-pentene 9.534 9.650 -0.116
HCN Hydrogen cyanide 2.485 2.593 -0.109
CSe2 Carbon diselenide 11.161 11.269 -0.108
C4H10O 1-Butanol 8.462 8.570 -0.108
NF3 Nitrogen trifluoride 2.707 2.810 -0.103
CH3COOH Acetic acid 5.051 5.149 -0.098
CH3COCH3 Acetone 6.174 6.270 -0.095
CH3Cl Methyl chloride 4.321 4.416 -0.095
CH2CHCHO Acrolein 6.286 6.379 -0.094
CH3OH Methyl alcohol 3.120 3.210 -0.089
C2H5Br Ethyl bromide 7.196 7.280 -0.084
C6H5OCH3 Anisole 13.017 13.100 -0.082
C6H10 1-Hexyne 10.821 10.900 -0.079
C3H7NO dimethylformamide 7.731 7.809 -0.079
CHF3 Methane, trifluoro- 2.723 2.801 -0.078
H2O Water 1.424 1.501 -0.078
CH3CCl3 Ethane, 1,1,1-trichloro- 10.044 10.120 -0.076
C4H4O Furan 7.159 7.230 -0.071
CH2FCl fluorochloromethane 4.439 4.509 -0.071
C6H5CHO benzaldehyde 12.736 12.800 -0.064
Ar Argon atom 1.602 1.664 -0.062
C5H5N Pyridine 9.438 9.493 -0.055
CH3F Methyl fluoride 2.485 2.540 -0.055
N2H4 Hydrazine 3.408 3.460 -0.052
CH2ClCH2OH 2-Chloroethanol 6.829 6.880 -0.051
CF3Br Bromotrifluoromethane 5.600 5.650 -0.051
CH3CHCl2 Ethane, 1,1-dichloro- 8.110 8.161 -0.051
C4H5N (E)-2-Butenenitrile 8.152 8.201 -0.049
CH2CO Ketene 4.351 4.400 -0.048
CH3SOCH3 Dimethyl sulfoxide 7.921 7.969 -0.048
C2H6 Ethane 4.190 4.226 -0.037
CF3Cl Methane, chlorotrifluoro- 4.616 4.650 -0.034
C3H7OC3H7 di-n-propyl ether 12.193 12.219 -0.027
CH3CF3 Ethane, 1,1,1-trifluoro- 4.376 4.400 -0.023
Ne Neon atom 0.361 0.381 -0.020
H2 Hydrogen diatomic 0.768 0.787 -0.019
H2S Hydrogen sulfide 3.611 3.631 -0.019
CH3COOCH3 methyl acetate 6.792 6.811 -0.018
N2O Nitrous oxide 2.980 2.998 -0.018
CH3CH2CH2Br n-propyl bromide 9.056 9.070 -0.013
CH3OCHO methyl formate 5.042 5.050 -0.008
C3H7OH 1-Propanol 6.663 6.670 -0.006
CH4 Methane 2.445 2.448 -0.003
NH3 Ammonia 2.102 2.103 -0.000
F2 Fluorine diatomic 1.160 1.160 -0.000
C4H8O2 Ethyl acetate 8.621 8.620 0.002
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.004 8.000 0.003
HF Hydrogen fluoride 0.805 0.800 0.005
CH3CHOHCH3 Isopropyl alcohol 6.678 6.670 0.008
HCl Hydrogen chloride 2.529 2.515 0.014
C5H9N Propanenitrile, 2,2-dimethyl- 9.606 9.591 0.015
CO Carbon monoxide 1.968 1.953 0.015
N2 Nitrogen diatomic 1.730 1.710 0.020
HCOOH Formic acid 3.339 3.319 0.020
CH3CN Acetonitrile 4.303 4.280 0.023
C6H5F Fluorobenzene 10.225 10.200 0.025
CH3NO2 Methane, nitro- 4.831 4.800 0.031
CH3NH2 methyl amine 3.798 3.754 0.045
C3H8 Propane 5.967 5.921 0.045
C4H8O2 Ethyl acetate 8.676 8.620 0.056
H2+ Hydrogen cation 0.526 0.469 0.057
SO2 Sulfur dioxide 3.945 3.882 0.062
P Phosphorus atom 3.706 3.630 0.076
CHONH2 formamide 4.160 4.080 0.081
CHONH2 formamide 4.161 4.080 0.081
C3H6O3 1,3,5-Trioxane 7.110 7.020 0.090
CH2CCl2 Ethene, 1,1-dichloro- 7.938 7.830 0.108
CFCl3 Trichloromonofluoromethane 8.357 8.249 0.108
CF2Cl2 difluorodichloromethane 6.479 6.370 0.109
OCS Carbonyl sulfide 5.232 5.090 0.142
C4H5N Pyrrole 8.087 7.940 0.147
CO Carbon monoxide 2.103 1.953 0.150
C6H5OH phenol 11.060 10.909 0.150
CO2 Carbon dioxide 2.658 2.507 0.150
FCN Cyanogen fluoride 2.701 2.550 0.151
C3H4N2 1H-Imidazole 7.246 7.090 0.156
CHCl3 Chloroform 8.286 8.129 0.157
CH3NHCH3 Dimethylamine 5.609 5.447 0.162
CH3CONH2 Acetamide 5.837 5.670 0.167
CH3CHO Acetaldehyde 4.446 4.278 0.168
CCl4 Carbon tetrachloride 10.224 10.002 0.221
PH3 Phosphine 4.486 4.237 0.249
C3H5Cl 1-Propene, 3-chloro- 7.668 7.400 0.267
C4H2 Diacetylene 7.122 6.811 0.311
C10H8 naphthalene 17.716 17.400 0.316
C6H5CH3 toluene 12.179 11.861 0.318
N(CH3)3 Trimethylamine 7.499 7.076 0.423
C6H5NH2 aniline 12.004 11.581 0.423
C3H2N2 Malononitrile 6.222 5.790 0.433
C2H5SC2H5 Diethyl sulfide 11.003 10.549 0.454
C4H4S Thiophene 9.480 9.010 0.470
C6H5Cl chlorobenzene 12.386 11.861 0.525
C6H5NO2 Nitrobenzene 12.955 12.259 0.696
C5H12 Butane, 2-methyl- 9.490 8.770 0.720
C6H4Cl2 1,3-dichlorobenzene 14.620 13.729 0.890
C10H8 Azulene 19.604 15.520 4.084