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 |
---|---|---|---|---|
N2 | Nitrogen diatomic | -4.968 | 1.710 | -6.678 |
SiH3Cl | chlorosilane | 5.734 | 9.113 | -3.379 |
NO2 | Nitrogen dioxide | 1.090 | 2.910 | -1.820 |
BeH2 | beryllium dihydride | 2.662 | 4.340 | -1.678 |
PBr3 | Phosphorus tribromide | 12.903 | 14.380 | -1.476 |
O3 | Ozone | 1.909 | 3.079 | -1.170 |
BCl3 | Borane, trichloro- | 7.586 | 8.700 | -1.114 |
Cl2CS | Thiophosgene | 8.510 | 9.573 | -1.063 |
CH2Cl2 | Methylene chloride | 5.652 | 6.659 | -1.007 |
CH2Br2 | dibromomethane | 7.693 | 8.680 | -0.987 |
CS2 | Carbon disulfide | 7.808 | 8.749 | -0.941 |
C2H4S | Thiirane | 6.045 | 6.910 | -0.865 |
Si2H6 | disilane | 8.589 | 9.410 | -0.821 |
BrCN | Cyanogen bromide | 5.006 | 5.824 | -0.818 |
CH3SCH3 | Dimethyl sulfide | 6.748 | 7.550 | -0.802 |
H2Se | Hydrogen selenide | 3.973 | 4.770 | -0.797 |
Cl2 | Chlorine diatomic | 3.839 | 4.610 | -0.771 |
CH3Br | methyl bromide | 4.874 | 5.610 | -0.736 |
AsH3 | Arsine | 4.758 | 5.468 | -0.710 |
CCl4 | Carbon tetrachloride | 9.299 | 10.002 | -0.704 |
CH3CH2SH | ethanethiol | 6.689 | 7.380 | -0.691 |
CH2CHCHO | Acrolein | 5.697 | 6.379 | -0.683 |
CHCl3 | Chloroform | 7.476 | 8.129 | -0.653 |
CH3CH2SH | ethanethiol | 6.731 | 7.380 | -0.649 |
CH3CCH | propyne | 4.920 | 5.550 | -0.630 |
HBr | hydrogen bromide | 3.006 | 3.616 | -0.610 |
C4H4O | Furan | 6.625 | 7.230 | -0.605 |
As4 | Arsenic tetramer | 16.712 | 17.293 | -0.581 |
Br2 | Bromine diatomic | 5.862 | 6.431 | -0.569 |
H2S | Hydrogen sulfide | 3.064 | 3.631 | -0.567 |
C2H5Br | Ethyl bromide | 6.727 | 7.280 | -0.553 |
CF3Br | Bromotrifluoromethane | 5.102 | 5.650 | -0.548 |
P | Phosphorus atom | 3.090 | 3.630 | -0.540 |
CH2CHCHO | Acrolein | 5.845 | 6.379 | -0.534 |
CH3Cl | Methyl chloride | 3.884 | 4.416 | -0.531 |
CF2Cl2 | difluorodichloromethane | 5.840 | 6.370 | -0.530 |
C2H4 | Ethylene | 3.666 | 4.188 | -0.522 |
C3H6 | Cyclopropane | 5.122 | 5.640 | -0.518 |
CF3Cl | Methane, chlorotrifluoro- | 4.140 | 4.650 | -0.510 |
C2N2 | Cyanogen | 4.510 | 5.015 | -0.505 |
N2H4 | Hydrazine | 2.957 | 3.460 | -0.503 |
CH3CH2CHO | Propanal | 5.856 | 6.350 | -0.494 |
CH3CH2OH | Ethanol | 4.620 | 5.112 | -0.492 |
CH3CH2CH2CH3 | Butane | 7.528 | 8.020 | -0.491 |
CH3OCH3 | Dimethyl ether | 4.669 | 5.160 | -0.491 |
GeF4 | Germanium tetrafluoride | 3.560 | 4.050 | -0.489 |
CH2CHCH3 | Propene | 5.501 | 5.990 | -0.489 |
SiH4 | Silane | 4.292 | 4.777 | -0.486 |
NF3 | Nitrogen trifluoride | 2.328 | 2.810 | -0.481 |
C2H4O | Ethylene oxide | 3.954 | 4.431 | -0.477 |
CH2CO | Ketene | 3.932 | 4.400 | -0.468 |
C2H2 | Acetylene | 3.031 | 3.487 | -0.456 |
C2H5CN | ethyl cyanide | 5.786 | 6.240 | -0.454 |
O2 | Oxygen diatomic | 1.112 | 1.562 | -0.450 |
O2 | Oxygen diatomic | 1.119 | 1.562 | -0.443 |
HCl | Hydrogen chloride | 2.073 | 2.515 | -0.442 |
CH2F2 | Methane, difluoro- | 2.357 | 2.761 | -0.403 |
CH3COCH3 | Acetone | 5.876 | 6.270 | -0.394 |
C6H6 | Benzene | 9.568 | 9.959 | -0.392 |
B2H6 | Diborane | 4.725 | 5.115 | -0.390 |
H2CO | Formaldehyde | 2.387 | 2.770 | -0.382 |
CH3NO2 | Methane, nitro- | 4.423 | 4.800 | -0.376 |
NO | Nitric oxide | 1.323 | 1.698 | -0.375 |
SO2 | Sulfur dioxide | 3.520 | 3.882 | -0.363 |
C4H8O2 | Ethyl acetate | 8.258 | 8.620 | -0.362 |
OCS | Carbonyl sulfide | 4.735 | 5.090 | -0.355 |
CH3OH | Methyl alcohol | 2.860 | 3.210 | -0.350 |
CHF3 | Methane, trifluoro- | 2.453 | 2.801 | -0.348 |
CHONH2 | formamide | 3.734 | 4.080 | -0.346 |
CHONH2 | formamide | 3.734 | 4.080 | -0.345 |
C3H7OH | 1-Propanol | 6.334 | 6.670 | -0.335 |
NH3 | Ammonia | 1.770 | 2.103 | -0.333 |
H2O | Water | 1.169 | 1.501 | -0.332 |
HCN | Hydrogen cyanide | 2.272 | 2.593 | -0.322 |
N2O | Nitrous oxide | 2.678 | 2.998 | -0.319 |
CH3SH | Methanethiol | 4.883 | 5.186 | -0.304 |
C3H6O3 | 1,3,5-Trioxane | 6.733 | 7.020 | -0.286 |
HCOOH | Formic acid | 3.036 | 3.319 | -0.283 |
SO3 | Sulfur trioxide | 4.014 | 4.297 | -0.283 |
CH3NH2 | methyl amine | 3.473 | 3.754 | -0.280 |
F2 | Fluorine diatomic | 0.899 | 1.160 | -0.261 |
CH3F | Methyl fluoride | 2.293 | 2.540 | -0.247 |
CH2CCH2 | allene | 5.448 | 5.690 | -0.242 |
CH3CN | Acetonitrile | 4.046 | 4.280 | -0.234 |
HCOOH | Formic acid | 3.087 | 3.319 | -0.233 |
C2H6 | Ethane | 4.020 | 4.226 | -0.207 |
CO | Carbon monoxide | 1.763 | 1.953 | -0.190 |
HF | Hydrogen fluoride | 0.630 | 0.800 | -0.171 |
CH4 | Methane | 2.289 | 2.448 | -0.159 |
N2 | Nitrogen diatomic | 1.552 | 1.710 | -0.158 |
PF5 | Phosphorus pentafluoride | 3.499 | 3.650 | -0.151 |
C3H8 | Propane | 5.771 | 5.921 | -0.150 |
PH3 | Phosphine | 4.091 | 4.237 | -0.145 |
H2 | Hydrogen diatomic | 0.651 | 0.787 | -0.137 |
CO | Carbon monoxide | 1.829 | 1.953 | -0.124 |
CH3CHO | Acetaldehyde | 4.178 | 4.278 | -0.100 |
CO2 | Carbon dioxide | 2.413 | 2.507 | -0.094 |
GeH4 | Germane | 4.681 | 4.770 | -0.089 |
Li | Lithium atom | 24.796 | 24.330 | 0.466 |
Be | Beryllium atom | 6.164 | 5.600 | 0.564 |
H2+ | Hydrogen cation | 1.332 | 0.469 | 0.862 |
CaO | Calcium monoxide | 8.645 | 2.841 | 5.804 |