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 | 6.053 | 9.113 | -3.060 |
N2 | Nitrogen diatomic | 0.047 | 1.710 | -1.663 |
K | Potassium atom | 42.047 | 43.400 | -1.353 |
CS2 | Carbon disulfide | 8.127 | 8.749 | -0.622 |
C2H6O2S | Dimethyl sulfone | 7.807 | 8.401 | -0.593 |
BCl3 | Borane, trichloro- | 8.146 | 8.700 | -0.554 |
Si2H6 | disilane | 8.900 | 9.410 | -0.510 |
C2H4S | Thiirane | 6.420 | 6.910 | -0.490 |
BrCN | Cyanogen bromide | 5.387 | 5.824 | -0.437 |
CH3SCH3 | Dimethyl sulfide | 7.118 | 7.550 | -0.432 |
CH2Cl2 | Methylene chloride | 6.229 | 6.659 | -0.430 |
NH2CH2CH2CH3 | 1-Propanamine | 7.289 | 7.700 | -0.411 |
C4H10O | Methyl propyl ether | 8.457 | 8.860 | -0.403 |
CH3Br | methyl bromide | 5.232 | 5.610 | -0.378 |
C3H6 | Cyclopropane | 5.268 | 5.640 | -0.372 |
C5H10O | 3-Pentanone | 9.561 | 9.930 | -0.369 |
CH3CH2CH2CH3 | Butane | 7.691 | 8.020 | -0.328 |
SiH4 | Silane | 4.450 | 4.777 | -0.328 |
CH3OCH3 | Dimethyl ether | 4.838 | 5.160 | -0.322 |
CH2Br2 | dibromomethane | 8.366 | 8.680 | -0.314 |
CH3CH2OH | Ethanol | 4.799 | 5.112 | -0.314 |
C2H4O | Ethylene oxide | 4.119 | 4.431 | -0.311 |
CH3CH2SH | ethanethiol | 7.069 | 7.380 | -0.310 |
HBr | hydrogen bromide | 3.312 | 3.616 | -0.303 |
CH3CCH | propyne | 5.252 | 5.550 | -0.298 |
AsH3 | Arsine | 5.176 | 5.468 | -0.292 |
H2Se | Hydrogen selenide | 4.498 | 4.770 | -0.272 |
CH2CHCHO | Acrolein | 6.111 | 6.379 | -0.269 |
CH3CH2SH | ethanethiol | 7.113 | 7.380 | -0.267 |
CH3CH2CHO | Propanal | 6.084 | 6.350 | -0.266 |
H2S | Hydrogen sulfide | 3.367 | 3.631 | -0.264 |
H2CO | Formaldehyde | 2.519 | 2.770 | -0.250 |
H2O | Water | 1.258 | 1.501 | -0.243 |
CH2F2 | Methane, difluoro- | 2.521 | 2.761 | -0.240 |
B2H6 | Diborane | 4.880 | 5.115 | -0.236 |
N2H4 | Hydrazine | 3.227 | 3.460 | -0.233 |
C2H4 | Ethylene | 3.973 | 4.188 | -0.214 |
NO2 | Nitrogen dioxide | 2.698 | 2.910 | -0.212 |
CH3Cl | Methyl chloride | 4.208 | 4.416 | -0.208 |
CH3OH | Methyl alcohol | 3.004 | 3.210 | -0.206 |
CH2CO | Ketene | 4.212 | 4.400 | -0.188 |
N2O4 | Dinitrogen tetroxide | 6.307 | 6.495 | -0.188 |
C2H5CN | ethyl cyanide | 6.057 | 6.240 | -0.183 |
NH3 | Ammonia | 1.926 | 2.103 | -0.177 |
C2H2 | Acetylene | 3.324 | 3.487 | -0.163 |
SO2 | Sulfur dioxide | 3.729 | 3.882 | -0.154 |
N2O | Nitrous oxide | 2.845 | 2.998 | -0.153 |
CH3SOCH3 | Dimethyl sulfoxide | 7.817 | 7.969 | -0.153 |
CH2CHCH3 | Propene | 5.845 | 5.990 | -0.145 |
HCl | Hydrogen chloride | 2.374 | 2.515 | -0.141 |
CH3F | Methyl fluoride | 2.404 | 2.540 | -0.136 |
HCN | Hydrogen cyanide | 2.459 | 2.593 | -0.135 |
NF3 | Nitrogen trifluoride | 2.676 | 2.810 | -0.134 |
CHF3 | Methane, trifluoro- | 2.668 | 2.801 | -0.133 |
C2H5Br | Ethyl bromide | 7.148 | 7.280 | -0.132 |
CH2CHCH2CH3 | 1-Butene | 7.700 | 7.830 | -0.130 |
C4H4O | Furan | 7.101 | 7.230 | -0.129 |
CH3COCH3 | Acetone | 6.141 | 6.270 | -0.129 |
P | Phosphorus atom | 3.503 | 3.630 | -0.127 |
C3H7OH | 1-Propanol | 6.546 | 6.670 | -0.124 |
SO3 | Sulfur trioxide | 4.173 | 4.297 | -0.124 |
C2H6 | Ethane | 4.104 | 4.226 | -0.122 |
C6H5CHO | benzaldehyde | 12.683 | 12.800 | -0.117 |
OCS | Carbonyl sulfide | 4.974 | 5.090 | -0.116 |
CH3NO2 | Methane, nitro- | 4.692 | 4.800 | -0.108 |
HF | Hydrogen fluoride | 0.698 | 0.800 | -0.102 |
GeF4 | Germanium tetrafluoride | 3.949 | 4.050 | -0.101 |
O2 | Oxygen diatomic | 1.461 | 1.562 | -0.101 |
HCOOC2H5 | Ethyl formate | 6.785 | 6.880 | -0.095 |
SF6 | Sulfur Hexafluoride | 4.400 | 4.490 | -0.090 |
CH3NH2 | methyl amine | 3.664 | 3.754 | -0.090 |
CH2CHCHO | Acrolein | 6.291 | 6.379 | -0.089 |
CF3Br | Bromotrifluoromethane | 5.565 | 5.650 | -0.086 |
CF3Cl | Methane, chlorotrifluoro- | 4.566 | 4.650 | -0.084 |
CH4 | Methane | 2.376 | 2.448 | -0.072 |
HCOOH | Formic acid | 3.252 | 3.319 | -0.068 |
NO | Nitric oxide | 1.632 | 1.698 | -0.066 |
C4H8O2 | Ethyl acetate | 8.558 | 8.620 | -0.062 |
F2 | Fluorine diatomic | 1.127 | 1.160 | -0.033 |
C3H8 | Propane | 5.891 | 5.921 | -0.031 |
CO | Carbon monoxide | 1.927 | 1.953 | -0.026 |
Br2 | Bromine diatomic | 6.406 | 6.431 | -0.025 |
CH3CN | Acetonitrile | 4.275 | 4.280 | -0.005 |
HCOOH | Formic acid | 3.319 | 3.319 | -0.001 |
N2 | Nitrogen diatomic | 1.718 | 1.710 | 0.008 |
CO2 | Carbon dioxide | 2.517 | 2.507 | 0.009 |
C4H5N | Pyrrole | 7.960 | 7.940 | 0.020 |
PH3 | Phosphine | 4.270 | 4.237 | 0.033 |
CH3SH | Methanethiol | 5.221 | 5.186 | 0.035 |
C3H6O3 | 1,3,5-Trioxane | 7.079 | 7.020 | 0.059 |
CF2Cl2 | difluorodichloromethane | 6.460 | 6.370 | 0.089 |
CH3CHO | Acetaldehyde | 4.396 | 4.278 | 0.118 |
CHCl3 | Chloroform | 8.278 | 8.129 | 0.148 |
C6H6 | Benzene | 10.117 | 9.959 | 0.157 |
CH2CCH2 | allene | 5.921 | 5.690 | 0.231 |
CCl4 | Carbon tetrachloride | 10.279 | 10.002 | 0.277 |
GeH4 | Germane | 5.052 | 4.770 | 0.282 |
C3F6 | hexafluoropropene | 6.326 | 5.838 | 0.488 |
CaO | Calcium monoxide | 8.840 | 2.841 | 5.999 |