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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/daug-cc-pVTZ

species name calculated experimental difference
NaLi lithium sodium 33.467 39.999 -6.532
SiH3Cl chlorosilane 6.327 9.113 -2.787
CS2 Carbon disulfide 8.122 8.749 -0.626
BCl3 Borane, trichloro- 8.215 8.700 -0.485
BrCN Cyanogen bromide 5.462 5.824 -0.361
C3H6 Cyclopropane 5.360 5.640 -0.280
CH2Cl2 Methylene chloride 6.403 6.659 -0.257
CH3SCH3 Dimethyl sulfide 7.321 7.550 -0.229
C2H4O Ethylene oxide 4.207 4.431 -0.224
CH2CHCHO Acrolein 6.159 6.379 -0.221
CH2CO Ketene 4.223 4.400 -0.177
NO2 Nitrogen dioxide 2.737 2.910 -0.173
AsH3 Arsine 5.297 5.468 -0.171
N2O Nitrous oxide 2.837 2.998 -0.161
CH3CH2OH Ethanol 4.953 5.112 -0.159
CH3CH2CHO Propanal 6.194 6.350 -0.156
CH3OCH3 Dimethyl ether 5.004 5.160 -0.156
CH3Br methyl bromide 5.457 5.610 -0.153
CH3CCH propyne 5.405 5.550 -0.145
B2H6 Diborane 4.976 5.115 -0.139
B2H6 Diborane 4.981 5.115 -0.135
H2CO Formaldehyde 2.636 2.770 -0.134
H2CO Formaldehyde 2.636 2.770 -0.134
CH2F2 Methane, difluoro- 2.632 2.761 -0.129
Si2H6 disilane 9.281 9.410 -0.128
C4H4O Furan 7.103 7.230 -0.127
H2Se Hydrogen selenide 4.652 4.770 -0.118
SO2 Sulfur dioxide 3.765 3.882 -0.117
C2H4 Ethylene 4.083 4.188 -0.105
C2H4 Ethylene 4.084 4.188 -0.104
HCN Hydrogen cyanide 2.498 2.593 -0.095
HCN Hydrogen cyanide 2.498 2.593 -0.095
C2H5CN ethyl cyanide 6.147 6.240 -0.093
CH3CH2SH ethanethiol 7.291 7.380 -0.089
OCS Carbonyl sulfide 5.006 5.090 -0.084
As4 Arsenic tetramer 17.211 17.293 -0.083
CH2Br2 dibromomethane 8.598 8.680 -0.082
NF3 Nitrogen trifluoride 2.733 2.810 -0.076
CH3SOCH3 Dimethyl sulfoxide 7.895 7.969 -0.075
SO3 Sulfur trioxide 4.223 4.297 -0.074
CH3CH2SH ethanethiol 7.309 7.380 -0.071
Cl2 Chlorine diatomic 4.548 4.610 -0.062
CH3OH Methyl alcohol 3.150 3.210 -0.060
CH3OH Methyl alcohol 3.150 3.210 -0.060
H2O Water 1.442 1.501 -0.059
H2O Water 1.442 1.501 -0.059
C2H2 Acetylene 3.434 3.487 -0.053
GeF4 Germanium tetrafluoride 3.998 4.050 -0.052
CH3COCH3 Acetone 6.220 6.270 -0.050
SiH4 Silane 4.732 4.777 -0.046
CH2CHCHO Acrolein 6.340 6.379 -0.039
CH2CHCH3 Propene 5.959 5.990 -0.031
CH3Cl Methyl chloride 4.387 4.416 -0.029
CH3Cl Methyl chloride 4.387 4.416 -0.028
HBr hydrogen bromide 3.588 3.616 -0.028
C4H10O Ethoxy ethane 8.704 8.730 -0.026
HCOOH Formic acid 3.301 3.319 -0.019
CH3F Methyl fluoride 2.530 2.540 -0.010
CH3F Methyl fluoride 2.530 2.540 -0.010
O2 Oxygen diatomic 1.559 1.562 -0.003
O2 Oxygen diatomic 1.559 1.562 -0.003
H2S Hydrogen sulfide 3.629 3.631 -0.001
CO2 Carbon dioxide 2.514 2.507 0.007
CO2 Carbon dioxide 2.515 2.507 0.007
CF3Cl Methane, chlorotrifluoro- 4.659 4.650 0.009
NH3 Ammonia 2.122 2.103 0.020
NH3 Ammonia 2.123 2.103 0.020
C2H6 Ethane 4.249 4.226 0.023
H2 Hydrogen diatomic 0.812 0.787 0.025
SF6 Sulfur Hexafluoride 4.517 4.490 0.027
N2 Nitrogen diatomic 1.740 1.710 0.030
N2 Nitrogen diatomic 1.740 1.710 0.030
C3H7OH 1-Propanol 6.701 6.670 0.031
CH4 Methane 2.491 2.448 0.043
CH4 Methane 2.492 2.448 0.044
H2S Hydrogen sulfide 3.677 3.631 0.047
HF Hydrogen fluoride 0.847 0.800 0.047
CF3Br Bromotrifluoromethane 5.700 5.650 0.049
HCOOH Formic acid 3.372 3.319 0.052
C2H5Br Ethyl bromide 7.344 7.280 0.064
CH3CN Acetonitrile 4.353 4.280 0.073
F2 Fluorine diatomic 1.238 1.160 0.078
CH3NH2 methyl amine 3.833 3.754 0.080
HCl Hydrogen chloride 2.603 2.515 0.089
HCl Hydrogen chloride 2.604 2.515 0.089
C6H6 Benzene 10.071 9.959 0.111
CF2Cl2 difluorodichloromethane 6.554 6.370 0.184
Br2 Bromine diatomic 6.637 6.431 0.205
CH3CHO Acetaldehyde 4.490 4.278 0.212
PF5 Phosphorus pentafluoride 3.887 3.650 0.237
CH3SH Methanethiol 5.460 5.186 0.274
CHCl3 Chloroform 8.405 8.129 0.276
CH2CCH2 allene 5.998 5.690 0.308
PH3 Phosphine 4.545 4.237 0.308
CCl4 Carbon tetrachloride 10.343 10.002 0.340
GeH4 Germane 5.223 4.770 0.453
N2 Nitrogen diatomic 2.463 1.710 0.753