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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 B97D3/aug-cc-pVDZ

species name calculated experimental difference
C4H8O2 Butanoic acid 9.189    
NaLi lithium sodium 35.614 39.999 -4.386
SiH3Cl chlorosilane 6.552 9.113 -2.562
N2 Nitrogen diatomic 0.091 1.710 -1.619
CS2 Carbon disulfide 8.190 8.749 -0.559
O3 Ozone 2.738 3.079 -0.341
BCl3 Borane, trichloro- 8.380 8.700 -0.320
HBr hydrogen bromide 3.393 3.616 -0.223
BrCN Cyanogen bromide 5.602 5.824 -0.221
H2Se Hydrogen selenide 4.593 4.770 -0.177
CH2Cl2 Methylene chloride 6.501 6.659 -0.158
CH3Br methyl bromide 5.465 5.610 -0.145
NO2 Nitrogen dioxide 2.770 2.910 -0.140
C2H4S Thiirane 6.796 6.910 -0.114
N2O Nitrous oxide 2.918 2.998 -0.079
N2O Nitrous oxide 2.918 2.998 -0.079
AsH3 Arsine 5.394 5.468 -0.074
O2 Oxygen diatomic 1.520 1.562 -0.042
HCl Hydrogen chloride 2.476 2.515 -0.039
H2O Water 1.463 1.501 -0.038
H2+ Hydrogen cation 0.439 0.469 -0.031
H2CO Formaldehyde 2.743 2.770 -0.027
OCS Carbonyl sulfide 5.072 5.090 -0.019
CH2F2 Methane, difluoro- 2.751 2.761 -0.009
F2 Fluorine diatomic 1.152 1.160 -0.008
CH2CO Ketene 4.393 4.400 -0.007
HF Hydrogen fluoride 0.794 0.800 -0.006
H2S Hydrogen sulfide 3.629 3.631 -0.001
HCN Hydrogen cyanide 2.593 2.593 -0.000
HCN Hydrogen cyanide 2.593 2.593 0.000
C3H6 Cyclopropane 5.643 5.640 0.003
NO Nitric oxide 1.706 1.698 0.008
CH3Cl Methyl chloride 4.424 4.416 0.008
CH3Cl Methyl chloride 4.424 4.416 0.008
C2H4O Ethylene oxide 4.442 4.431 0.011
Br2 Bromine diatomic 6.460 6.431 0.028
CO Carbon monoxide 1.992 1.953 0.039
CH2Br2 dibromomethane 8.723 8.680 0.043
C2H2 Acetylene 3.552 3.487 0.065
CH3SCH3 Dimethyl sulfide 7.620 7.550 0.070
CO2 Carbon dioxide 2.578 2.507 0.071
C2H4 Ethylene 4.259 4.188 0.071
CHF3 Methane, trifluoro- 2.887 2.801 0.087
CH3F Methyl fluoride 2.629 2.540 0.090
CH3F Methyl fluoride 2.630 2.540 0.090
N2 Nitrogen diatomic 1.800 1.710 0.090
N2 Nitrogen diatomic 1.801 1.710 0.091
NH3 Ammonia 2.201 2.103 0.098
CH3OH Methyl alcohol 3.312 3.210 0.102
CH3OH Methyl alcohol 3.312 3.210 0.102
NF3 Nitrogen trifluoride 2.912 2.810 0.103
CH3CCH propyne 5.678 5.550 0.128
CH3CH2OH Ethanol 5.242 5.112 0.130
SO2 Sulfur dioxide 4.015 3.882 0.133
CH4 Methane 2.600 2.448 0.152
B2H6 Diborane 5.267 5.115 0.152
B2H6 Diborane 5.267 5.115 0.152
N2H4 Hydrazine 3.617 3.460 0.157
CH3OCH3 Dimethyl ether 5.321 5.160 0.161
CF3Cl Methane, chlorotrifluoro- 4.820 4.650 0.170
SiH4 Silane 4.949 4.777 0.171
HCOOH Formic acid 3.491 3.319 0.172
HCOOH Formic acid 3.492 3.319 0.172
N2O4 Dinitrogen tetroxide 6.675 6.495 0.180
CH3NO2 Methane, nitro- 4.980 4.800 0.181
CH2CHCHO Acrolein 6.569 6.379 0.190
NH2CH2CH2CH3 1-Propanamine 7.905 7.700 0.205
CH3CH2SH ethanethiol 7.589 7.380 0.209
P Phosphorus atom 3.839 3.630 0.209
CF3Br Bromotrifluoromethane 5.874 5.650 0.223
C2H6 Ethane 4.456 4.226 0.230
C2H6 Ethane 4.457 4.226 0.231
CH3CH2CHO Propanal 6.590 6.350 0.240
C2H5CN ethyl cyanide 6.489 6.240 0.248
CH3CH2SH ethanethiol 7.644 7.380 0.265
CH3CH2CH2CH3 Butane 8.289 8.020 0.269
HCOOH Formic acid 3.590 3.319 0.270
C4H4O Furan 7.513 7.230 0.283
CH3NH2 methyl amine 4.039 3.754 0.285
CH3CN Acetonitrile 4.575 4.280 0.295
CH2CHCH3 Propene 6.285 5.990 0.296
C2H5Br Ethyl bromide 7.581 7.280 0.301
C2H6O2S Dimethyl sulfone 8.719 8.401 0.318
CF3CHF2 pentafluoroethane 4.949 4.623 0.325
C4H10O Methyl propyl ether 9.191 8.860 0.331
GeF4 Germanium tetrafluoride 4.392 4.050 0.342
Si2H6 disilane 9.753 9.410 0.343
SO3 Sulfur trioxide 4.642 4.297 0.345
CH2CHCHO Acrolein 6.730 6.379 0.351
C5H10O 3-Pentanone 10.283 9.930 0.353
CH3COCH3 Acetone 6.636 6.270 0.366
CF2Cl2 difluorodichloromethane 6.756 6.370 0.386
CH3SH Methanethiol 5.593 5.186 0.407
CH3SH Methanethiol 5.594 5.186 0.407
HCOOC2H5 Ethyl formate 7.304 6.880 0.424
C3H7OH 1-Propanol 7.095 6.670 0.425
PH3 Phosphine 4.674 4.237 0.437
PH3 Phosphine 4.674 4.237 0.437
CH2CHCH2CH3 1-Butene 8.274 7.830 0.444
C3H8 Propane 6.366 5.921 0.445
C3H8 Propane 6.369 5.921 0.448
C4H5N Pyrrole 8.421 7.940 0.481
CHCl3 Chloroform 8.615 8.129 0.486
CH3CHO Acetaldehyde 4.788 4.278 0.510
C4H10O Ethoxy ethane 9.272 8.730 0.542
As4 Arsenic tetramer 17.836 17.293 0.543
CH3SOCH3 Dimethyl sulfoxide 8.562 7.969 0.592
CH2CCH2 allene 6.292 5.690 0.602
C4H8O2 Ethyl acetate 9.225 8.620 0.606
SF6 Sulfur Hexafluoride 5.110 4.490 0.620
C3H6O3 1,3,5-Trioxane 7.659 7.020 0.639
C6H5CHO benzaldehyde 13.450 12.800 0.650
PF5 Phosphorus pentafluoride 4.300 3.650 0.651
CCl4 Carbon tetrachloride 10.664 10.002 0.661
C6H6 Benzene 10.630 9.959 0.670
GeH4 Germane 5.441 4.770 0.671
GeH4 Germane 5.444 4.770 0.674
C3F6 hexafluoropropene 6.800 5.838 0.961