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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 HF/daug-cc-pVDZ

species name calculated experimental difference
NaLi lithium sodium 36.697 39.999 -3.303
SiH3Cl chlorosilane 5.983 9.113 -3.130
N2O4 Dinitrogen tetroxide 5.240 6.495 -1.255
BCl3 Borane, trichloro- 7.642 8.700 -1.058
GeF4 Germanium tetrafluoride 3.322 4.050 -0.728
C4H8O2 Ethyl acetate 7.974 8.620 -0.646
C6H5CHO benzaldehyde 12.156 12.800 -0.644
C4H10O Ethoxy ethane 8.098 8.730 -0.631
BrCN Cyanogen bromide 5.196 5.824 -0.627
CH3SOCH3 Dimethyl sulfoxide 7.351 7.969 -0.618
Si2H6 disilane 8.805 9.410 -0.605
CS2 Carbon disulfide 8.163 8.749 -0.586
CH3CH2CHO Propanal 5.780 6.350 -0.569
CH2Cl2 Methylene chloride 6.095 6.659 -0.564
CH3OCH3 Dimethyl ether 4.624 5.160 -0.536
CH3CH2OH Ethanol 4.593 5.112 -0.519
CH3SCH3 Dimethyl sulfide 7.040 7.550 -0.510
SF6 Sulfur Hexafluoride 3.994 4.490 -0.496
CH3COCH3 Acetone 5.784 6.270 -0.486
C2H4O Ethylene oxide 3.954 4.431 -0.477
C3H6 Cyclopropane 5.167 5.640 -0.473
C2H4S Thiirane 6.446 6.910 -0.464
SO3 Sulfur trioxide 3.848 4.297 -0.450
CH2Br2 dibromomethane 8.243 8.680 -0.437
CH2CHCHO Acrolein 5.942 6.379 -0.437
NF3 Nitrogen trifluoride 2.375 2.810 -0.435
CF3Br Bromotrifluoromethane 5.222 5.650 -0.428
CF3Cl Methane, chlorotrifluoro- 4.234 4.650 -0.416
C3H7OH 1-Propanol 6.257 6.670 -0.412
CH2F2 Methane, difluoro- 2.358 2.761 -0.403
C2H5CN ethyl cyanide 5.852 6.240 -0.388
CHF3 Methane, trifluoro- 2.416 2.801 -0.385
HCOOH Formic acid 2.934 3.319 -0.385
CH3CH2SH ethanethiol 6.996 7.380 -0.383
CH3CH2SH ethanethiol 7.001 7.380 -0.379
SO2 Sulfur dioxide 3.531 3.882 -0.352
N2O Nitrous oxide 2.655 2.998 -0.343
NO2 Nitrogen dioxide 2.568 2.910 -0.342
HCOOH Formic acid 2.984 3.319 -0.335
H2CO Formaldehyde 2.445 2.770 -0.325
H2CO Formaldehyde 2.445 2.770 -0.325
CH3CCH propyne 5.232 5.550 -0.318
CH3OH Methyl alcohol 2.894 3.210 -0.316
CH3OH Methyl alcohol 2.894 3.210 -0.316
CH3Br methyl bromide 5.295 5.610 -0.315
CH2CO Ketene 4.094 4.400 -0.306
SiH4 Silane 4.481 4.777 -0.296
CF2Cl2 difluorodichloromethane 6.076 6.370 -0.294
C4H4O Furan 6.937 7.230 -0.293
AsH3 Arsine 5.180 5.468 -0.288
H2Se Hydrogen selenide 4.488 4.770 -0.282
B2H6 Diborane 4.837 5.115 -0.278
B2H6 Diborane 4.837 5.115 -0.278
H2O Water 1.239 1.501 -0.262
H2O Water 1.239 1.501 -0.262
H2S Hydrogen sulfide 3.369 3.631 -0.262
CH2CHCHO Acrolein 6.130 6.379 -0.249
PF5 Phosphorus pentafluoride 3.407 3.650 -0.243
CH3F Methyl fluoride 2.310 2.540 -0.230
C2H5Br Ethyl bromide 7.056 7.280 -0.224
CCl4 Carbon tetrachloride 9.786 10.002 -0.216
CO2 Carbon dioxide 2.297 2.507 -0.211
CO2 Carbon dioxide 2.297 2.507 -0.211
CH3NH2 methyl amine 3.550 3.754 -0.204
NH3 Ammonia 1.901 2.103 -0.202
NH3 Ammonia 1.901 2.103 -0.202
CH3F Methyl fluoride 2.339 2.540 -0.201
HBr hydrogen bromide 3.419 3.616 -0.197
CH3Cl Methyl chloride 4.220 4.416 -0.196
CH3Cl Methyl chloride 4.220 4.416 -0.196
OCS Carbonyl sulfide 4.897 5.090 -0.193
CHCl3 Chloroform 7.956 8.129 -0.174
HCN Hydrogen cyanide 2.424 2.593 -0.169
HCN Hydrogen cyanide 2.424 2.593 -0.169
C3H8 Propane 5.755 5.921 -0.167
C2H6 Ethane 4.063 4.226 -0.164
C2H6 Ethane 4.063 4.226 -0.163
Cl2 Chlorine diatomic 4.459 4.610 -0.151
CO Carbon monoxide 1.803 1.953 -0.150
CH2CHCH3 Propene 5.855 5.990 -0.135
CH3CN Acetonitrile 4.147 4.280 -0.133
CH3CHO Acetaldehyde 4.151 4.278 -0.127
NO Nitric oxide 1.580 1.698 -0.118
H2S Hydrogen sulfide 3.533 3.631 -0.097
HF Hydrogen fluoride 0.710 0.800 -0.090
C2H4 Ethylene 4.120 4.188 -0.068
C2H4 Ethylene 4.120 4.188 -0.068
CH4 Methane 2.384 2.448 -0.064
CH4 Methane 2.385 2.448 -0.063
C2H2 Acetylene 3.425 3.487 -0.062
HCl Hydrogen chloride 2.464 2.515 -0.051
HCl Hydrogen chloride 2.464 2.515 -0.051
N2 Nitrogen diatomic 1.672 1.710 -0.038
N2 Nitrogen diatomic 1.672 1.710 -0.038
O2 Oxygen diatomic 1.550 1.562 -0.012
O2 Oxygen diatomic 1.550 1.562 -0.012
H2 Hydrogen diatomic 0.780 0.787 -0.007
F2 Fluorine diatomic 1.154 1.160 -0.007
C6H6 Benzene 10.033 9.959 0.074
CH3SH Methanethiol 5.275 5.186 0.088
Br2 Bromine diatomic 6.554 6.431 0.123
N2 Nitrogen diatomic 1.838 1.710 0.128
GeH4 Germane 4.964 4.770 0.194
PH3 Phosphine 4.442 4.237 0.205
As4 Arsenic tetramer 17.543 17.293 0.250
CH2CCH2 allene 6.075 5.690 0.385