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 | 6.418 | 9.113 | -2.695 |
CS2 | Carbon disulfide | 8.236 | 8.749 | -0.513 |
H2 | Hydrogen diatomic | 0.611 | 0.787 | -0.176 |
C2H4S | Thiirane | 6.742 | 6.910 | -0.168 |
H2O | Water | 1.345 | 1.501 | -0.156 |
BrCN | Cyanogen bromide | 5.685 | 5.824 | -0.139 |
HBr | hydrogen bromide | 3.482 | 3.616 | -0.134 |
H2CO | Formaldehyde | 2.663 | 2.770 | -0.106 |
NO2 | Nitrogen dioxide | 2.805 | 2.910 | -0.105 |
C3H6 | Cyclopropane | 5.535 | 5.640 | -0.105 |
H2S | Hydrogen sulfide | 3.526 | 3.631 | -0.104 |
CH3Br | methyl bromide | 5.527 | 5.610 | -0.083 |
C2H4O | Ethylene oxide | 4.353 | 4.431 | -0.077 |
N2O | Nitrous oxide | 2.925 | 2.998 | -0.073 |
BCl3 | Borane, trichloro- | 8.631 | 8.700 | -0.069 |
SiH4 | Silane | 4.720 | 4.777 | -0.057 |
HF | Hydrogen fluoride | 0.747 | 0.800 | -0.053 |
AsH3 | Arsine | 5.416 | 5.468 | -0.052 |
C2H4 | Ethylene | 4.140 | 4.188 | -0.048 |
NH3 | Ammonia | 2.060 | 2.103 | -0.043 |
CH2CO | Ketene | 4.359 | 4.400 | -0.041 |
CH2F2 | Methane, difluoro- | 2.722 | 2.761 | -0.038 |
CH2Cl2 | Methylene chloride | 6.625 | 6.659 | -0.034 |
Cl2 | Chlorine diatomic | 4.577 | 4.610 | -0.033 |
HCl | Hydrogen chloride | 2.485 | 2.515 | -0.030 |
O2 | Oxygen diatomic | 1.532 | 1.562 | -0.030 |
H2Se | Hydrogen selenide | 4.743 | 4.770 | -0.027 |
HCN | Hydrogen cyanide | 2.574 | 2.593 | -0.019 |
CH3SCH3 | Dimethyl sulfide | 7.540 | 7.550 | -0.010 |
CH3OH | Methyl alcohol | 3.199 | 3.210 | -0.010 |
C2H2 | Acetylene | 3.480 | 3.487 | -0.007 |
OCS | Carbonyl sulfide | 5.090 | 5.090 | -0.001 |
N2H4 | Hydrazine | 3.465 | 3.460 | 0.005 |
CH3Cl | Methyl chloride | 4.422 | 4.416 | 0.006 |
CH3CH2OH | Ethanol | 5.120 | 5.112 | 0.007 |
B2H6 | Diborane | 5.123 | 5.115 | 0.008 |
CH3F | Methyl fluoride | 2.553 | 2.540 | 0.013 |
CH3CCH | propyne | 5.566 | 5.550 | 0.016 |
CH3OCH3 | Dimethyl ether | 5.178 | 5.160 | 0.019 |
NO | Nitric oxide | 1.718 | 1.698 | 0.020 |
SO2 | Sulfur dioxide | 3.903 | 3.882 | 0.020 |
F2 | Fluorine diatomic | 1.186 | 1.160 | 0.026 |
C2H6O2S | Dimethyl sulfone | 8.433 | 8.401 | 0.032 |
CH4 | Methane | 2.497 | 2.448 | 0.049 |
CO | Carbon monoxide | 2.015 | 1.953 | 0.062 |
Si2H6 | disilane | 9.472 | 9.410 | 0.062 |
P | Phosphorus atom | 3.699 | 3.630 | 0.069 |
N2 | Nitrogen diatomic | 1.795 | 1.710 | 0.085 |
C2H6 | Ethane | 4.322 | 4.226 | 0.096 |
NH2CH2CH2CH3 | 1-Propanamine | 7.799 | 7.700 | 0.099 |
CO2 | Carbon dioxide | 2.607 | 2.507 | 0.099 |
CH3CH2SH | ethanethiol | 7.488 | 7.380 | 0.109 |
BF3 | Borane, trifluoro- | 2.531 | 2.420 | 0.111 |
CH2CHCHO | Acrolein | 6.492 | 6.379 | 0.112 |
CHF3 | Methane, trifluoro- | 2.914 | 2.801 | 0.113 |
SO3 | Sulfur trioxide | 4.425 | 4.297 | 0.127 |
CH3CH2CH2CH3 | Butane | 8.155 | 8.020 | 0.135 |
CH3NH2 | methyl amine | 3.899 | 3.754 | 0.146 |
CH3CH2CHO | Propanal | 6.509 | 6.350 | 0.160 |
NF3 | Nitrogen trifluoride | 2.975 | 2.810 | 0.165 |
CH2CHCH3 | Propene | 6.160 | 5.990 | 0.170 |
CH3NO2 | Methane, nitro- | 4.973 | 4.800 | 0.173 |
HCOOH | Formic acid | 3.496 | 3.319 | 0.177 |
C2H5CN | ethyl cyanide | 6.419 | 6.240 | 0.179 |
C4H10O | Methyl propyl ether | 9.047 | 8.860 | 0.187 |
CH3CH2SH | ethanethiol | 7.570 | 7.380 | 0.191 |
C4H4O | Furan | 7.443 | 7.230 | 0.213 |
PH3 | Phosphine | 4.459 | 4.237 | 0.223 |
CH3CN | Acetonitrile | 4.518 | 4.280 | 0.238 |
HCOOH | Formic acid | 3.587 | 3.319 | 0.268 |
N2O4 | Dinitrogen tetroxide | 6.766 | 6.495 | 0.271 |
CH2CHCHO | Acrolein | 6.660 | 6.379 | 0.280 |
C5H10O | 3-Pentanone | 10.217 | 9.930 | 0.287 |
CF3Cl | Methane, chlorotrifluoro- | 4.941 | 4.650 | 0.291 |
Br2 | Bromine diatomic | 6.722 | 6.431 | 0.291 |
CH2Br2 | dibromomethane | 8.978 | 8.680 | 0.298 |
C3H7OH | 1-Propanol | 6.980 | 6.670 | 0.310 |
C3H8 | Propane | 6.234 | 5.921 | 0.312 |
CH3SH | Methanethiol | 5.501 | 5.186 | 0.315 |
CH2CHCH2CH3 | 1-Butene | 8.152 | 7.830 | 0.322 |
CH3COCH3 | Acetone | 6.594 | 6.270 | 0.324 |
C2H5Br | Ethyl bromide | 7.630 | 7.280 | 0.350 |
HCOOC2H5 | Ethyl formate | 7.261 | 6.880 | 0.381 |
C4H5N | Pyrrole | 8.322 | 7.940 | 0.382 |
CF3Br | Bromotrifluoromethane | 6.034 | 5.650 | 0.384 |
GeF4 | Germanium tetrafluoride | 4.439 | 4.050 | 0.389 |
SF6 | Sulfur Hexafluoride | 4.930 | 4.490 | 0.440 |
CH3CHO | Acetaldehyde | 4.723 | 4.278 | 0.445 |
CH3SOCH3 | Dimethyl sulfoxide | 8.437 | 7.969 | 0.468 |
CH2CCH2 | allene | 6.175 | 5.690 | 0.485 |
PF5 | Phosphorus pentafluoride | 4.158 | 3.650 | 0.508 |
C4H8O2 | Ethyl acetate | 9.172 | 8.620 | 0.552 |
C6H6 | Benzene | 10.514 | 9.959 | 0.554 |
C6H5CHO | benzaldehyde | 13.380 | 12.800 | 0.580 |
CF2Cl2 | difluorodichloromethane | 6.955 | 6.370 | 0.585 |
GeH4 | Germane | 5.385 | 4.770 | 0.615 |
C3H6O3 | 1,3,5-Trioxane | 7.654 | 7.020 | 0.635 |
CHCl3 | Chloroform | 8.867 | 8.129 | 0.738 |
N2 | Nitrogen diatomic | 2.477 | 1.710 | 0.767 |
As4 | Arsenic tetramer | 18.288 | 17.293 | 0.995 |
CCl4 | Carbon tetrachloride | 11.031 | 10.002 | 1.028 |
C3F6 | hexafluoropropene | 6.896 | 5.838 | 1.058 |
CaO | Calcium monoxide | 7.944 | 2.841 | 5.104 |