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 | 5.951 | 9.113 | -3.162 |
CS2 | Carbon disulfide | 7.606 | 8.749 | -1.142 |
BCl3 | Borane, trichloro- | 7.676 | 8.700 | -1.024 |
N2O4 | Dinitrogen tetroxide | 5.489 | 6.495 | -1.006 |
CH2Cl2 | Methylene chloride | 5.757 | 6.659 | -0.903 |
C2H4S | Thiirane | 6.117 | 6.910 | -0.792 |
O3 | Ozone | 2.347 | 3.079 | -0.732 |
CH2Br2 | dibromomethane | 7.949 | 8.680 | -0.731 |
BrCN | Cyanogen bromide | 5.110 | 5.824 | -0.714 |
CH3SCH3 | Dimethyl sulfide | 6.846 | 7.550 | -0.704 |
H2Se | Hydrogen selenide | 4.128 | 4.770 | -0.642 |
CH3Br | methyl bromide | 5.014 | 5.610 | -0.596 |
S | Sulfur atom | 2.315 | 2.900 | -0.585 |
CH3CH2SH | ethanethiol | 6.802 | 7.380 | -0.578 |
CH2CHCHO | Acrolein | 5.839 | 6.379 | -0.540 |
CH3CH2SH | ethanethiol | 6.841 | 7.380 | -0.539 |
CCl4 | Carbon tetrachloride | 9.465 | 10.002 | -0.537 |
H2S | Hydrogen sulfide | 3.110 | 3.631 | -0.520 |
C4H4O | Furan | 6.715 | 7.230 | -0.514 |
CHCl3 | Chloroform | 7.617 | 8.129 | -0.512 |
HBr | hydrogen bromide | 3.108 | 3.616 | -0.507 |
CH2CO | Ketene | 3.893 | 4.400 | -0.507 |
OCS | Carbonyl sulfide | 4.603 | 5.090 | -0.487 |
NO2 | Nitrogen dioxide | 2.428 | 2.910 | -0.482 |
SO2 | Sulfur dioxide | 3.404 | 3.882 | -0.478 |
CH3CCH | propyne | 5.074 | 5.550 | -0.476 |
N2H4 | Hydrazine | 2.995 | 3.460 | -0.465 |
CH3Cl | Methyl chloride | 3.955 | 4.416 | -0.461 |
Si2H6 | disilane | 8.949 | 9.410 | -0.461 |
C3H6 | Cyclopropane | 5.195 | 5.640 | -0.445 |
NF3 | Nitrogen trifluoride | 2.369 | 2.810 | -0.441 |
CF3Cl | Methane, chlorotrifluoro- | 4.211 | 4.650 | -0.439 |
SO3 | Sulfur trioxide | 3.859 | 4.297 | -0.438 |
C2H4O | Ethylene oxide | 3.998 | 4.431 | -0.433 |
P | Phosphorus atom | 3.204 | 3.630 | -0.426 |
AsH3 | Arsine | 5.046 | 5.468 | -0.422 |
CF2Cl2 | difluorodichloromethane | 5.955 | 6.370 | -0.416 |
C2N2 | Cyanogen | 4.605 | 5.015 | -0.409 |
HCl | Hydrogen chloride | 2.106 | 2.515 | -0.409 |
N2O | Nitrous oxide | 2.592 | 2.998 | -0.406 |
CH3CH2OH | Ethanol | 4.711 | 5.112 | -0.401 |
C2H4 | Ethylene | 3.794 | 4.188 | -0.394 |
CH3NO2 | Methane, nitro- | 4.408 | 4.800 | -0.392 |
CH3OCH3 | Dimethyl ether | 4.778 | 5.160 | -0.382 |
Br2 | Bromine diatomic | 6.051 | 6.431 | -0.380 |
CH2CHCHO | Acrolein | 6.004 | 6.379 | -0.375 |
CH3CH2CHO | Propanal | 5.975 | 6.350 | -0.375 |
C2H5Br | Ethyl bromide | 6.918 | 7.280 | -0.362 |
C2H2 | Acetylene | 3.127 | 3.487 | -0.359 |
GeF4 | Germanium tetrafluoride | 3.696 | 4.050 | -0.354 |
CH2F2 | Methane, difluoro- | 2.415 | 2.761 | -0.346 |
H2CO | Formaldehyde | 2.435 | 2.770 | -0.335 |
CH3CH2CH2CH3 | Butane | 7.687 | 8.020 | -0.333 |
C2H5CN | ethyl cyanide | 5.910 | 6.240 | -0.330 |
H2O | Water | 1.179 | 1.501 | -0.323 |
CH2CHCH3 | Propene | 5.680 | 5.990 | -0.310 |
C6H6 | Benzene | 9.653 | 9.959 | -0.307 |
CHF3 | Methane, trifluoro- | 2.495 | 2.801 | -0.305 |
NH3 | Ammonia | 1.801 | 2.103 | -0.302 |
CH3OH | Methyl alcohol | 2.917 | 3.210 | -0.292 |
HCOOH | Formic acid | 3.029 | 3.319 | -0.290 |
HCN | Hydrogen cyanide | 2.320 | 2.593 | -0.273 |
O2 | Oxygen diatomic | 1.292 | 1.562 | -0.270 |
C4H8O2 | Ethyl acetate | 8.359 | 8.620 | -0.261 |
NO | Nitric oxide | 1.446 | 1.698 | -0.252 |
HCOOH | Formic acid | 3.080 | 3.319 | -0.239 |
SiH4 | Silane | 4.542 | 4.777 | -0.235 |
As4 | Arsenic tetramer | 17.063 | 17.293 | -0.231 |
CH3SH | Methanethiol | 4.956 | 5.186 | -0.230 |
F2 | Fluorine diatomic | 0.944 | 1.160 | -0.216 |
CH3NH2 | methyl amine | 3.542 | 3.754 | -0.212 |
B2H6 | Diborane | 4.913 | 5.115 | -0.202 |
CO2 | Carbon dioxide | 2.310 | 2.507 | -0.197 |
CH3F | Methyl fluoride | 2.355 | 2.540 | -0.185 |
HF | Hydrogen fluoride | 0.635 | 0.800 | -0.165 |
CH3CN | Acetonitrile | 4.140 | 4.280 | -0.140 |
CO | Carbon monoxide | 1.817 | 1.953 | -0.137 |
N2 | Nitrogen diatomic | 1.579 | 1.710 | -0.131 |
C2H6 | Ethane | 4.114 | 4.226 | -0.112 |
CH4 | Methane | 2.354 | 2.448 | -0.094 |
PF5 | Phosphorus pentafluoride | 3.560 | 3.650 | -0.090 |
CH2CCH2 | allene | 5.641 | 5.690 | -0.049 |
H2+ | Hydrogen cation | 0.423 | 0.469 | -0.047 |
PH3 | Phosphine | 4.194 | 4.237 | -0.042 |
C3H8 | Propane | 5.899 | 5.921 | -0.022 |
GeH4 | Germane | 5.058 | 4.770 | 0.288 |
N2 | Nitrogen diatomic | 2.668 | 1.710 | 0.958 |
CaO | Calcium monoxide | 6.129 | 2.841 | 3.288 |