Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Electrostatics > Polarizability > Several molecules |
species | name | calculated | experimental | difference |
---|---|---|---|---|
SiH3Cl | chlorosilane | 6.420 | 9.113 | -2.693 |
CS2 | Carbon disulfide | 8.298 | 8.749 | -0.451 |
BCl3 | Borane, trichloro- | 8.403 | 8.700 | -0.297 |
BrCN | Cyanogen bromide | 5.583 | 5.824 | -0.240 |
N2O4 | Dinitrogen tetroxide | 6.307 | 6.495 | -0.188 |
C3H6 | Cyclopropane | 5.454 | 5.640 | -0.186 |
C2H4S | Thiirane | 6.757 | 6.910 | -0.152 |
C2H4O | Ethylene oxide | 4.298 | 4.431 | -0.133 |
B2H6 | Diborane | 5.006 | 5.115 | -0.110 |
NO2 | Nitrogen dioxide | 2.806 | 2.910 | -0.105 |
N2O | Nitrous oxide | 2.898 | 2.998 | -0.100 |
CH2CO | Ketene | 4.311 | 4.400 | -0.088 |
H2CO | Formaldehyde | 2.696 | 2.770 | -0.074 |
AsH3 | Arsine | 5.396 | 5.468 | -0.072 |
CH2Cl2 | Methylene chloride | 6.591 | 6.659 | -0.069 |
CH2CHCHO | Acrolein | 6.315 | 6.379 | -0.064 |
CH2F2 | Methane, difluoro- | 2.698 | 2.761 | -0.062 |
CH3CH2OH | Ethanol | 5.054 | 5.112 | -0.059 |
CH3SCH3 | Dimethyl sulfide | 7.497 | 7.550 | -0.053 |
CH3CCH | propyne | 5.501 | 5.550 | -0.049 |
CH3OCH3 | Dimethyl ether | 5.112 | 5.160 | -0.048 |
HCN | Hydrogen cyanide | 2.546 | 2.593 | -0.047 |
Si2H6 | disilane | 9.369 | 9.410 | -0.041 |
CH3CH2CHO | Propanal | 6.319 | 6.350 | -0.030 |
C2H4 | Ethylene | 4.166 | 4.188 | -0.022 |
SiH4 | Silane | 4.762 | 4.777 | -0.015 |
H2O | Water | 1.490 | 1.501 | -0.011 |
CH3Br | methyl bromide | 5.602 | 5.610 | -0.008 |
H2Se | Hydrogen selenide | 4.764 | 4.770 | -0.006 |
SO2 | Sulfur dioxide | 3.877 | 3.882 | -0.005 |
CH3OH | Methyl alcohol | 3.219 | 3.210 | 0.009 |
C2H5CN | ethyl cyanide | 6.249 | 6.240 | 0.009 |
CO | Carbon monoxide | 1.963 | 1.953 | 0.010 |
C2H2 | Acetylene | 3.506 | 3.487 | 0.019 |
OCS | Carbonyl sulfide | 5.117 | 5.090 | 0.027 |
CHF3 | Methane, trifluoro- | 2.835 | 2.801 | 0.034 |
H2 | Hydrogen diatomic | 0.822 | 0.787 | 0.035 |
O2 | Oxygen diatomic | 1.597 | 1.562 | 0.036 |
C4H4O | Furan | 7.267 | 7.230 | 0.037 |
CH3F | Methyl fluoride | 2.579 | 2.540 | 0.039 |
NF3 | Nitrogen trifluoride | 2.858 | 2.810 | 0.049 |
NO | Nitric oxide | 1.754 | 1.698 | 0.056 |
HBr | hydrogen bromide | 3.676 | 3.616 | 0.061 |
N2 | Nitrogen diatomic | 1.771 | 1.710 | 0.061 |
CO2 | Carbon dioxide | 2.571 | 2.507 | 0.063 |
SO3 | Sulfur trioxide | 4.362 | 4.297 | 0.065 |
HCOOH | Formic acid | 3.395 | 3.319 | 0.076 |
HF | Hydrogen fluoride | 0.876 | 0.800 | 0.076 |
CH3COCH3 | Acetone | 6.347 | 6.270 | 0.077 |
CH4 | Methane | 2.526 | 2.448 | 0.078 |
CH2CHCH3 | Propene | 6.069 | 5.990 | 0.079 |
CH3Cl | Methyl chloride | 4.497 | 4.416 | 0.081 |
CH3CH2SH | ethanethiol | 7.461 | 7.380 | 0.081 |
NH3 | Ammonia | 2.186 | 2.103 | 0.084 |
C2H6 | Ethane | 4.312 | 4.226 | 0.085 |
Cl2 | Chlorine diatomic | 4.697 | 4.610 | 0.086 |
CH3CH2SH | ethanethiol | 7.486 | 7.380 | 0.107 |
GeF4 | Germanium tetrafluoride | 4.158 | 4.050 | 0.108 |
CH2CHCHO | Acrolein | 6.491 | 6.379 | 0.111 |
F2 | Fluorine diatomic | 1.280 | 1.160 | 0.120 |
H2S | Hydrogen sulfide | 3.771 | 3.631 | 0.140 |
CH3CN | Acetonitrile | 4.424 | 4.280 | 0.145 |
HCOOH | Formic acid | 3.474 | 3.319 | 0.154 |
HCl | Hydrogen chloride | 2.670 | 2.515 | 0.155 |
CF3Cl | Methane, chlorotrifluoro- | 4.806 | 4.650 | 0.156 |
C3H7OH | 1-Propanol | 6.827 | 6.670 | 0.158 |
CH3NH2 | methyl amine | 3.919 | 3.754 | 0.165 |
CH3SOCH3 | Dimethyl sulfoxide | 8.144 | 7.969 | 0.175 |
CH2Br2 | dibromomethane | 8.870 | 8.680 | 0.190 |
C4H8O2 | Ethyl acetate | 8.816 | 8.620 | 0.196 |
C3H8 | Propane | 6.139 | 5.921 | 0.217 |
CF3Br | Bromotrifluoromethane | 5.882 | 5.650 | 0.231 |
SF6 | Sulfur Hexafluoride | 4.734 | 4.490 | 0.244 |
C2H5Br | Ethyl bromide | 7.539 | 7.280 | 0.258 |
CH3CHO | Acetaldehyde | 4.591 | 4.278 | 0.313 |
C6H6 | Benzene | 10.281 | 9.959 | 0.322 |
PF5 | Phosphorus pentafluoride | 4.016 | 3.650 | 0.366 |
CF2Cl2 | difluorodichloromethane | 6.766 | 6.370 | 0.395 |
PH3 | Phosphine | 4.635 | 4.237 | 0.398 |
Br2 | Bromine diatomic | 6.837 | 6.431 | 0.405 |
CH3SH | Methanethiol | 5.594 | 5.186 | 0.408 |
CH2CCH2 | allene | 6.124 | 5.690 | 0.434 |
GeH4 | Germane | 5.299 | 4.770 | 0.529 |
CHCl3 | Chloroform | 8.671 | 8.129 | 0.541 |
As4 | Arsenic tetramer | 17.859 | 17.293 | 0.566 |
N2 | Nitrogen diatomic | 2.890 | 1.710 | 1.180 |