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 | 6.102 | 9.113 | -3.011 |
CS2 | Carbon disulfide | 7.971 | 8.749 | -0.778 |
C2H6O2S | Dimethyl sulfone | 7.667 | 8.401 | -0.734 |
N2O4 | Dinitrogen tetroxide | 5.845 | 6.495 | -0.650 |
BCl3 | Borane, trichloro- | 8.126 | 8.700 | -0.574 |
C2H4S | Thiirane | 6.377 | 6.910 | -0.532 |
Si2H6 | disilane | 8.936 | 9.410 | -0.474 |
CH3SCH3 | Dimethyl sulfide | 7.086 | 7.550 | -0.464 |
BrCN | Cyanogen bromide | 5.388 | 5.824 | -0.436 |
CH2Cl2 | Methylene chloride | 6.227 | 6.659 | -0.432 |
NH2CH2CH2CH3 | 1-Propanamine | 7.268 | 7.700 | -0.431 |
C4H10O | Methyl propyl ether | 8.445 | 8.860 | -0.415 |
C5H10O | 3-Pentanone | 9.541 | 9.930 | -0.389 |
C3H6 | Cyclopropane | 5.265 | 5.640 | -0.375 |
CH3Br | methyl bromide | 5.261 | 5.610 | -0.349 |
C2H4O | Ethylene oxide | 4.093 | 4.431 | -0.337 |
CH3OCH3 | Dimethyl ether | 4.832 | 5.160 | -0.328 |
CH3CH2SH | ethanethiol | 7.057 | 7.380 | -0.323 |
CH3SOCH3 | Dimethyl sulfoxide | 7.648 | 7.969 | -0.322 |
CH2Br2 | dibromomethane | 8.361 | 8.680 | -0.319 |
CH3CH2OH | Ethanol | 4.793 | 5.112 | -0.319 |
CH3CH2CH2CH3 | Butane | 7.709 | 8.020 | -0.311 |
CH2CHCHO | Acrolein | 6.079 | 6.379 | -0.300 |
CH3CH2SH | ethanethiol | 7.081 | 7.380 | -0.298 |
C6H5CHO | benzaldehyde | 12.511 | 12.800 | -0.290 |
SO2 | Sulfur dioxide | 3.596 | 3.882 | -0.286 |
SO3 | Sulfur trioxide | 4.020 | 4.297 | -0.277 |
CH3CH2CHO | Propanal | 6.078 | 6.350 | -0.272 |
N2H4 | Hydrazine | 3.192 | 3.460 | -0.268 |
H2S | Hydrogen sulfide | 3.366 | 3.631 | -0.264 |
H2O | Water | 1.244 | 1.501 | -0.257 |
H2CO | Formaldehyde | 2.513 | 2.770 | -0.257 |
CH3CCH | propyne | 5.294 | 5.550 | -0.256 |
HBr | hydrogen bromide | 3.360 | 3.616 | -0.255 |
SiH4 | Silane | 4.530 | 4.777 | -0.248 |
NO2 | Nitrogen dioxide | 2.663 | 2.910 | -0.247 |
CH2F2 | Methane, difluoro- | 2.520 | 2.761 | -0.241 |
CH2CO | Ketene | 4.165 | 4.400 | -0.235 |
AsH3 | Arsine | 5.257 | 5.468 | -0.211 |
CH3OH | Methyl alcohol | 2.999 | 3.210 | -0.210 |
N2O | Nitrous oxide | 2.790 | 2.998 | -0.208 |
OCS | Carbonyl sulfide | 4.890 | 5.090 | -0.200 |
H2Se | Hydrogen selenide | 4.571 | 4.770 | -0.199 |
C4H4O | Furan | 7.041 | 7.230 | -0.189 |
NH3 | Ammonia | 1.914 | 2.103 | -0.188 |
NF3 | Nitrogen trifluoride | 2.621 | 2.810 | -0.188 |
C2H4 | Ethylene | 4.002 | 4.188 | -0.185 |
CH3Cl | Methyl chloride | 4.231 | 4.416 | -0.185 |
CH3NO2 | Methane, nitro- | 4.625 | 4.800 | -0.174 |
C2H5CN | ethyl cyanide | 6.072 | 6.240 | -0.168 |
CH3COCH3 | Acetone | 6.107 | 6.270 | -0.163 |
SF6 | Sulfur Hexafluoride | 4.336 | 4.490 | -0.154 |
GeF4 | Germanium tetrafluoride | 3.898 | 4.050 | -0.152 |
CHF3 | Methane, trifluoro- | 2.653 | 2.801 | -0.148 |
HCOOC2H5 | Ethyl formate | 6.734 | 6.880 | -0.146 |
B2H6 | Diborane | 4.972 | 5.115 | -0.143 |
C3H7OH | 1-Propanol | 6.535 | 6.670 | -0.134 |
HCOOH | Formic acid | 3.192 | 3.319 | -0.127 |
C4H8O2 | Ethyl acetate | 8.496 | 8.620 | -0.124 |
CH3F | Methyl fluoride | 2.417 | 2.540 | -0.123 |
C2H5Br | Ethyl bromide | 7.159 | 7.280 | -0.122 |
C2H2 | Acetylene | 3.367 | 3.487 | -0.120 |
CH2CHCHO | Acrolein | 6.260 | 6.379 | -0.119 |
CH2CHCH2CH3 | 1-Butene | 7.712 | 7.830 | -0.119 |
HCN | Hydrogen cyanide | 2.475 | 2.593 | -0.118 |
CH2CHCH3 | Propene | 5.872 | 5.990 | -0.118 |
HCl | Hydrogen chloride | 2.398 | 2.515 | -0.117 |
HF | Hydrogen fluoride | 0.695 | 0.800 | -0.105 |
CF3Cl | Methane, chlorotrifluoro- | 4.550 | 4.650 | -0.100 |
CH3NH2 | methyl amine | 3.658 | 3.754 | -0.095 |
CF3Br | Bromotrifluoromethane | 5.556 | 5.650 | -0.095 |
C2H6 | Ethane | 4.135 | 4.226 | -0.091 |
O2 | Oxygen diatomic | 1.473 | 1.562 | -0.089 |
HCOOH | Formic acid | 3.250 | 3.319 | -0.070 |
C4H5N | Pyrrole | 7.872 | 7.940 | -0.068 |
NO | Nitric oxide | 1.639 | 1.698 | -0.059 |
F2 | Fluorine diatomic | 1.113 | 1.160 | -0.047 |
CO2 | Carbon dioxide | 2.462 | 2.507 | -0.045 |
CH4 | Methane | 2.411 | 2.448 | -0.037 |
CO | Carbon monoxide | 1.928 | 1.953 | -0.025 |
C3H6O3 | 1,3,5-Trioxane | 7.000 | 7.020 | -0.020 |
C3H8 | Propane | 5.916 | 5.921 | -0.005 |
Br2 | Bromine diatomic | 6.434 | 6.431 | 0.003 |
CH3CN | Acetonitrile | 4.296 | 4.280 | 0.016 |
N2 | Nitrogen diatomic | 1.729 | 1.710 | 0.019 |
CH3SH | Methanethiol | 5.208 | 5.186 | 0.021 |
CF2Cl2 | difluorodichloromethane | 6.433 | 6.370 | 0.063 |
PH3 | Phosphine | 4.302 | 4.237 | 0.065 |
C6H6 | Benzene | 10.049 | 9.959 | 0.090 |
PF5 | Phosphorus pentafluoride | 3.743 | 3.650 | 0.093 |
CH3CHO | Acetaldehyde | 4.373 | 4.278 | 0.095 |
CHCl3 | Chloroform | 8.238 | 8.129 | 0.109 |
As4 | Arsenic tetramer | 17.421 | 17.293 | 0.127 |
CCl4 | Carbon tetrachloride | 10.192 | 10.002 | 0.189 |
CH2CCH2 | allene | 5.935 | 5.690 | 0.245 |
GeH4 | Germane | 5.101 | 4.770 | 0.331 |
C3F6 | hexafluoropropene | 6.285 | 5.838 | 0.447 |
N2 | Nitrogen diatomic | 3.041 | 1.710 | 1.331 |
CaO | Calcium monoxide | 5.680 | 2.841 | 2.840 |
K | Potassium atom | 55.740 | 43.400 | 12.340 |