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Comparison of polarizabilities for B1B95/aug-cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.615    
CH3CHClCH2CH3 Butane, 2-chloro- 9.771 12.499 -2.728
CH2ClCH2CH3 Propane, 1-chloro- 7.934 10.000 -2.066
CH2ClCH2CH3 Propane, 1-chloro- 8.043 10.000 -1.957
CH2ClCH2CH2CH3 Butane, 1-chloro- 9.895 11.301 -1.406
BeH2 beryllium dihydride 3.060 4.340 -1.281
C6H5Br bromobenzene 13.454 14.700 -1.246
CH2CHCHCH2 1,3-Butadiene 7.768 8.881 -1.113
HCCCl Chloroacetylene 5.472 6.070 -0.598
CSe2 Carbon diselenide 10.681 11.269 -0.589
PF3 Phosphorus trifluoride 3.831 4.414 -0.583
C2H6O2S Dimethyl sulfone 7.893 8.401 -0.508
C2H3Br vinyl bromide 7.148 7.590 -0.442
CH3CHBrCH3 i-propyl bromide 9.173 9.600 -0.427
PCl3 Phosphorus trichloride 10.216 10.634 -0.418
CH3CH2CH2CN Butanenitrile 7.996 8.400 -0.404
C6H10O cyclohexanone 10.667 11.061 -0.393
PBr3 Phosphorus tribromide 13.990 14.380 -0.390
CH3CH2Cl Ethyl chloride 6.202 6.590 -0.388
O3 Ozone 2.697 3.079 -0.382
C2H4S Thiirane 6.544 6.910 -0.366
CH2CHCl Ethene, chloro- 6.049 6.410 -0.361
C5H8O Cyclopentanone 8.908 9.250 -0.342
AsCl3 Arsenous trichloride 11.033 11.370 -0.337
CH3CH(NH2)CH3 2-Propanamine 7.448 7.769 -0.321
CH2Cl2 Methylene chloride 6.348 6.659 -0.311
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.208 6.499 -0.292
C3H6 Cyclopropane 5.356 5.640 -0.284
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.233 6.499 -0.266
NH2CH2CH2CH3 1-Propanamine 7.434 7.700 -0.266
CH3SCH3 Dimethyl sulfide 7.292 7.550 -0.258
CH3COCH2CH3 2-Butanone 7.933 8.190 -0.257
CH3CH2CH2CH3 Butane 7.768 8.020 -0.251
C5H11N Piperidine 10.082 10.320 -0.237
C2H4O Ethylene oxide 4.198 4.431 -0.233
C5H11Cl Pentane, 1-chloro- 11.772 12.000 -0.228
C5H5N Pyridine 9.274 9.493 -0.219
CH3CH2COOH Propanoic Acid 6.745 6.960 -0.215
CH3CH2NH2 Ethylamine 5.660 5.870 -0.210
C6H5OCH3 Anisole 12.893 13.100 -0.207
C6H5CHO benzaldehyde 12.594 12.800 -0.206
NO2 Nitrogen dioxide 2.707 2.910 -0.203
SeF6 Selenium hexafluoride 5.124 5.320 -0.196
CH2CO Ketene 4.204 4.400 -0.196
CH3Br methyl bromide 5.419 5.610 -0.191
CHOCH2CH2CH3 Butanal 7.993 8.180 -0.187
N2O Nitrous oxide 2.821 2.998 -0.177
C2H8N2 Ethylenediamine 7.023 7.200 -0.177
CCl2O Phosgene 6.615 6.790 -0.175
CH3CH(CH3)CH3 Isobutane 7.839 8.009 -0.170
CHBr3 bromoform 11.674 11.840 -0.166
CH3CH2OH Ethanol 4.946 5.112 -0.166
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.236 8.401 -0.165
CH3CH2CHO Propanal 6.185 6.350 -0.164
CH3OCH3 Dimethyl ether 4.996 5.160 -0.164
GeCl4 Germanium Tetrachloride 12.332 12.490 -0.159
H2Se Hydrogen selenide 4.612 4.770 -0.158
C2N2 Cyanogen 4.860 5.015 -0.154
SO2 Sulfur dioxide 3.730 3.882 -0.153
H2CO Formaldehyde 2.619 2.770 -0.150
CH2F2 Methane, difluoro- 2.612 2.761 -0.148
CHFCl2 fluorodichloromethane 6.464 6.611 -0.147
C3H7NO dimethylformamide 7.669 7.809 -0.140
CH3COOH Acetic acid 5.011 5.149 -0.138
C4H4O Furan 7.094 7.230 -0.136
Cl2 Chlorine diatomic 4.482 4.610 -0.128
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.921 8.049 -0.128
CH2Br2 dibromomethane 8.555 8.680 -0.125
C4H6O2 2,3-Butanedione 8.076 8.201 -0.125
C6H5F Fluorobenzene 10.077 10.200 -0.123
C2H4 Ethylene 4.073 4.188 -0.115
C6H12 hex-1-ene 11.536 11.650 -0.115
CH3CH2SH ethanethiol 7.268 7.380 -0.111
NF3 Nitrogen trifluoride 2.698 2.810 -0.111
OCS Carbonyl sulfide 4.985 5.090 -0.105
HCN Hydrogen cyanide 2.490 2.593 -0.103
C2H5CN ethyl cyanide 6.140 6.240 -0.100
CH2ClCHCl2 1,1,2-trichloroethane 10.163 10.260 -0.097
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 9.785 9.879 -0.094
CH3SOCH3 Dimethyl sulfoxide 7.876 7.969 -0.094
H2O Water 1.409 1.501 -0.092
CH3CH2SH ethanethiol 7.290 7.380 -0.089
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.792 7.880 -0.089
CH3NO2 Methane, nitro- 4.721 4.800 -0.079
C10H22 Decane 19.023 19.100 -0.077
BF3 Borane, trifluoro- 2.347 2.420 -0.073
CHF3 Methane, trifluoro- 2.728 2.801 -0.073
HBr hydrogen bromide 3.543 3.616 -0.073
O2 Oxygen diatomic 1.489 1.562 -0.073
CH3OH Methyl alcohol 3.138 3.210 -0.071
CH3Cl Methyl chloride 4.346 4.416 -0.070
C2H2 Acetylene 3.418 3.487 -0.069
N2H4 Hydrazine 3.392 3.460 -0.068
CH3COCH3 Acetone 6.212 6.270 -0.058
CH2CHCHO Acrolein 6.329 6.379 -0.051
CH3OCHO methyl formate 5.002 5.050 -0.048
CHOCHCHCH3 2-Butenal 8.452 8.500 -0.048
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.983 8.030 -0.047
SiH4 Silane 4.734 4.777 -0.044
CH2FCl fluorochloromethane 4.468 4.509 -0.041
HCOOH Formic acid 3.280 3.319 -0.040
O2 Oxygen diatomic 1.525 1.562 -0.037
CH2CHCH3 Propene 5.955 5.990 -0.035
GeF4 Germanium tetrafluoride 4.016 4.050 -0.034
CO Carbon monoxide 1.919 1.953 -0.034
C4H10O Ethoxy ethane 8.697 8.730 -0.032
C4H10O 1-Butanol 8.539 8.570 -0.030
CH3COOCH3 methyl acetate 6.782 6.811 -0.029
H2+ Hydrogen cation 0.444 0.469 -0.026
CF3Cl Methane, chlorotrifluoro- 4.626 4.650 -0.024
CH3F Methyl fluoride 2.516 2.540 -0.024
CH2ClCH2OH 2-Chloroethanol 6.858 6.880 -0.023
NO Nitric oxide 1.680 1.698 -0.018
CH2CHCH2CH3 1-Butene 7.813 7.830 -0.017
C6H5OH phenol 10.893 10.909 -0.016
CO2 Carbon dioxide 2.493 2.507 -0.014
CH3CF3 Ethane, 1,1,1-trifluoro- 4.393 4.400 -0.007
CH3CCl3 Ethane, 1,1,1-trichloro- 10.113 10.120 -0.006
NH3 Ammonia 2.098 2.103 -0.005
CHONH2 formamide 4.075 4.080 -0.005
CHONH2 formamide 4.075 4.080 -0.004
H2S Hydrogen sulfide 3.628 3.631 -0.002
C2H6 Ethane 4.226 4.226 -0.000
HF Hydrogen fluoride 0.805 0.800 0.005
C4H5N Pyrrole 7.949 7.940 0.010
C4H8O2 Ethyl acetate 8.630 8.620 0.011
CF3Br Bromotrifluoromethane 5.668 5.650 0.018
CH3CHCl2 Ethane, 1,1-dichloro- 8.179 8.161 0.018
C2H6 Ethane 4.245 4.226 0.019
CH2CHCH2CH2CH3 1-pentene 9.671 9.650 0.021
N2 Nitrogen diatomic 1.735 1.710 0.025
H2 Hydrogen diatomic 0.812 0.787 0.025
F2 Fluorine diatomic 1.189 1.160 0.028
HCl Hydrogen chloride 2.547 2.515 0.032
C3H4N2 1H-Imidazole 7.129 7.090 0.039
CH4 Methane 2.488 2.448 0.040
C2H5Br Ethyl bromide 7.320 7.280 0.040
C3H7OH 1-Propanol 6.719 6.670 0.050
C10H8 naphthalene 17.455 17.400 0.055
CH3CHOHCH3 Isopropyl alcohol 6.736 6.670 0.066
CH3CN Acetonitrile 4.346 4.280 0.066
CH3NH2 methyl amine 3.821 3.754 0.068
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.069 8.000 0.068
C5H9N Propanenitrile, 2,2-dimethyl- 9.671 9.591 0.080
C6H10 1-Hexyne 10.986 10.900 0.086
C3H6O3 1,3,5-Trioxane 7.111 7.020 0.091
CH3CONH2 Acetamide 5.786 5.670 0.116
C3H7OC3H7 di-n-propyl ether 12.338 12.219 0.119
C3H8 Propane 6.042 5.921 0.120
FCN Cyanogen fluoride 2.678 2.550 0.128
C4H5N (E)-2-Butenenitrile 8.335 8.201 0.134
CH3CH2CH2Br n-propyl bromide 9.207 9.070 0.137
CF2Cl2 difluorodichloromethane 6.515 6.370 0.144
CFCl3 Trichloromonofluoromethane 8.410 8.249 0.160
CH2CCl2 Ethene, 1,1-dichloro- 8.020 7.830 0.190
C6H5CH3 toluene 12.062 11.861 0.201
CH3CHO Acetaldehyde 4.480 4.278 0.202
CHCl3 Chloroform 8.347 8.129 0.217
CH3NHCH3 Dimethylamine 5.677 5.447 0.230
P Phosphorus atom 3.877 3.630 0.247
C6H5NH2 aniline 11.852 11.581 0.271
PH3 Phosphine 4.529 4.237 0.293
C4H4S Thiophene 9.339 9.010 0.329
C3H5Cl 1-Propene, 3-chloro- 7.756 7.400 0.356
C6H5Cl chlorobenzene 12.264 11.861 0.404
C6H5NO2 Nitrobenzene 12.694 12.259 0.435
C4H2 Diacetylene 7.260 6.811 0.449
C3H2N2 Malononitrile 6.286 5.790 0.496
CO Carbon monoxide 2.463 1.953 0.510
N(CH3)3 Trimethylamine 7.594 7.076 0.518
C2H5SC2H5 Diethyl sulfide 11.099 10.549 0.550
Be Beryllium atom 6.169 5.600 0.569
C6H4Cl2 1,3-dichlorobenzene 14.546 13.729 0.817
C5H12 Butane, 2-methyl- 9.593 8.770 0.824
B3N3H6 borazine 9.216 8.000 1.216
C10H8 Azulene 19.101 15.520 3.581