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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 B1B95/6-311+G(3df,2p)

species name calculated experimental difference
NaLi lithium sodium 33.407 39.999 -6.592
SiH3Cl chlorosilane 6.105 9.113 -3.009
CS2 Carbon disulfide 7.914 8.749 -0.835
C2H6O2S Dimethyl sulfone 7.683 8.401 -0.717
BCl3 Borane, trichloro- 8.104 8.700 -0.596
C2H4S Thiirane 6.339 6.910 -0.571
BrCN Cyanogen bromide 5.346 5.824 -0.477
CH2Cl2 Methylene chloride 6.189 6.659 -0.470
CH3SCH3 Dimethyl sulfide 7.087 7.550 -0.463
NH2CH2CH2CH3 1-Propanamine 7.279 7.700 -0.421
C4H10O Methyl propyl ether 8.459 8.860 -0.401
CH3Br methyl bromide 5.216 5.610 -0.394
C3H6 Cyclopropane 5.248 5.640 -0.392
C3H6 Cyclopropane 5.250 5.640 -0.390
C5H10O 3-Pentanone 9.550 9.930 -0.380
Si2H6 disilane 9.035 9.410 -0.375
CH2Br2 dibromomethane 8.326 8.680 -0.354
C2H4O Ethylene oxide 4.081 4.431 -0.349
CH3CH2SH ethanethiol 7.049 7.380 -0.330
CH2CHCHO Acrolein 6.050 6.379 -0.330
CH3OCH3 Dimethyl ether 4.830 5.160 -0.330
CH3CH2OH Ethanol 4.791 5.112 -0.321
CH3CH2CH2CH3 Butane 7.713 8.020 -0.307
C6H5CHO benzaldehyde 12.506 12.800 -0.294
SO2 Sulfur dioxide 3.589 3.882 -0.293
HBr hydrogen bromide 3.322 3.616 -0.293
SO2 Sulfur dioxide 3.590 3.882 -0.292
CH3CH2SH ethanethiol 7.091 7.380 -0.289
SO3 Sulfur trioxide 4.009 4.297 -0.288
CH3CH2CHO Propanal 6.066 6.350 -0.284
NO2 Nitrogen dioxide 2.629 2.910 -0.282
CH2CO Ketene 4.122 4.400 -0.278
N2H4 Hydrazine 3.183 3.460 -0.277
CH3SOCH3 Dimethyl sulfoxide 7.695 7.969 -0.275
AsH3 Arsine 5.194 5.468 -0.274
H2S Hydrogen sulfide 3.358 3.631 -0.273
H2CO Formaldehyde 2.497 2.770 -0.273
H2CO Formaldehyde 2.498 2.770 -0.272
CH3CCH propyne 5.282 5.550 -0.268
H2Se Hydrogen selenide 4.506 4.770 -0.264
H2O Water 1.240 1.501 -0.261
H2O Water 1.240 1.501 -0.261
CH2F2 Methane, difluoro- 2.505 2.761 -0.256
N2O Nitrous oxide 2.756 2.998 -0.242
N2O Nitrous oxide 2.756 2.998 -0.242
OCS Carbonyl sulfide 4.848 5.090 -0.242
SiH4 Silane 4.541 4.777 -0.236
C2H4 Ethylene 3.961 4.188 -0.227
C2H4 Ethylene 3.961 4.188 -0.226
C4H4O Furan 7.006 7.230 -0.224
CH3Cl Methyl chloride 4.194 4.416 -0.222
CH3Cl Methyl chloride 4.194 4.416 -0.222
C4H10O Ethoxy ethane 8.512 8.730 -0.217
CH3OH Methyl alcohol 2.993 3.210 -0.217
CH3OH Methyl alcohol 2.993 3.210 -0.217
NF3 Nitrogen trifluoride 2.598 2.810 -0.211
SF6 Sulfur Hexafluoride 4.292 4.490 -0.198
NH3 Ammonia 1.906 2.103 -0.197
NH3 Ammonia 1.906 2.103 -0.197
CH3NO2 Methane, nitro- 4.607 4.800 -0.193
H2 Hydrogen diatomic 0.601 0.787 -0.186
As4 Arsenic tetramer 17.110 17.293 -0.183
C2H5CN ethyl cyanide 6.057 6.240 -0.183
GeF4 Germanium tetrafluoride 3.870 4.050 -0.179
B2H6 Diborane 4.938 5.115 -0.177
B2H6 Diborane 4.943 5.115 -0.173
CHF3 Methane, trifluoro- 2.638 2.801 -0.163
C2H2 Acetylene 3.326 3.487 -0.161
C2H2 Acetylene 3.326 3.487 -0.161
HCOOC2H5 Ethyl formate 6.722 6.880 -0.158
CH3COCH3 Acetone 6.116 6.270 -0.153
HCN Hydrogen cyanide 2.445 2.593 -0.148
HCN Hydrogen cyanide 2.445 2.593 -0.148
CH2CHCHO Acrolein 6.233 6.379 -0.147
C2H5Br Ethyl bromide 7.136 7.280 -0.144
HCl Hydrogen chloride 2.372 2.515 -0.143
CH2CHCH3 Propene 5.847 5.990 -0.143
HCl Hydrogen chloride 2.372 2.515 -0.143
CH2CHCH3 Propene 5.849 5.990 -0.140
CH3F Methyl fluoride 2.403 2.540 -0.137
CF3Cl Methane, chlorotrifluoro- 4.515 4.650 -0.135
BF3 Borane, trifluoro- 2.287 2.420 -0.133
HCOOH Formic acid 3.186 3.319 -0.133
HCOOH Formic acid 3.187 3.319 -0.133
CF3Br Bromotrifluoromethane 5.519 5.650 -0.132
C3H7OH 1-Propanol 6.543 6.670 -0.127
CH2CHCH2CH3 1-Butene 7.703 7.830 -0.127
C4H8O2 Ethyl acetate 8.504 8.620 -0.116
O2 Oxygen diatomic 1.450 1.562 -0.112
O2 Oxygen diatomic 1.450 1.562 -0.112
HF Hydrogen fluoride 0.691 0.800 -0.110
C2H6 Ethane 4.121 4.226 -0.106
C2H6 Ethane 4.121 4.226 -0.105
C4H5N Pyrrole 7.837 7.940 -0.103
CH3NH2 methyl amine 3.652 3.754 -0.102
NO Nitric oxide 1.615 1.698 -0.083
Br2 Bromine diatomic 6.356 6.431 -0.075
CO2 Carbon dioxide 2.435 2.507 -0.072
CO2 Carbon dioxide 2.435 2.507 -0.072
HCOOH Formic acid 3.249 3.319 -0.070
F2 Fluorine diatomic 1.104 1.160 -0.056
CH4 Methane 2.393 2.448 -0.055
CO Carbon monoxide 1.898 1.953 -0.055
CH4 Methane 2.394 2.448 -0.054
C3H6O3 1,3,5-Trioxane 7.003 7.020 -0.016
C3H8 Propane 5.910 5.921 -0.011
C3H8 Propane 5.910 5.921 -0.011
N2 Nitrogen diatomic 1.704 1.710 -0.006
N2 Nitrogen diatomic 1.704 1.710 -0.006
CH3CN Acetonitrile 4.276 4.280 -0.004
CH3SH Methanethiol 5.197 5.186 0.011
CF2Cl2 difluorodichloromethane 6.391 6.370 0.021
PH3 Phosphine 4.258 4.237 0.021
C6H6 Benzene 9.981 9.959 0.021
PH3 Phosphine 4.280 4.237 0.043
PF5 Phosphorus pentafluoride 3.707 3.650 0.057
CHCl3 Chloroform 8.208 8.129 0.079
CH3CHO Acetaldehyde 4.373 4.278 0.095
P Phosphorus atom 3.747 3.630 0.117
CCl4 Carbon tetrachloride 10.169 10.002 0.167
CH2CCH2 allene 5.886 5.690 0.196
GeH4 Germane 5.115 4.770 0.345
GeH4 Germane 5.115 4.770 0.345
C3F6 hexafluoropropene 6.253 5.838 0.414
N2 Nitrogen diatomic 2.322 1.710 0.612
Cl2 Chlorine diatomic 7.983 4.610 3.373
CaO Calcium monoxide 6.222 2.841 3.382
K Potassium atom 47.735 43.400 4.335