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 | -4.418 | 1.710 | -6.128 |
SiH3Cl | chlorosilane | 5.928 | 9.113 | -3.185 |
NO2 | Nitrogen dioxide | 1.261 | 2.910 | -1.649 |
C2H6O2S | Dimethyl sulfone | 7.684 | 8.401 | -0.717 |
Si2H6 | disilane | 8.704 | 9.410 | -0.706 |
BCl3 | Borane, trichloro- | 8.008 | 8.700 | -0.692 |
C2H4S | Thiirane | 6.324 | 6.910 | -0.586 |
C4H10O | Methyl propyl ether | 8.285 | 8.860 | -0.575 |
CH2Br2 | dibromomethane | 8.113 | 8.680 | -0.567 |
CH2Cl2 | Methylene chloride | 6.095 | 6.659 | -0.565 |
CH3SCH3 | Dimethyl sulfide | 6.986 | 7.550 | -0.564 |
C5H10O | 3-Pentanone | 9.383 | 9.930 | -0.547 |
BrCN | Cyanogen bromide | 5.279 | 5.824 | -0.545 |
NH2CH2CH2CH3 | 1-Propanamine | 7.155 | 7.700 | -0.544 |
CS2 | Carbon disulfide | 8.235 | 8.749 | -0.514 |
CH3Br | methyl bromide | 5.110 | 5.610 | -0.500 |
CH3CH2CH2CH3 | Butane | 7.554 | 8.020 | -0.465 |
CH3CH2SH | ethanethiol | 6.941 | 7.380 | -0.439 |
SiH4 | Silane | 4.339 | 4.777 | -0.438 |
C3H6 | Cyclopropane | 5.206 | 5.640 | -0.434 |
CH3OCH3 | Dimethyl ether | 4.737 | 5.160 | -0.423 |
CH3CCH | propyne | 5.132 | 5.550 | -0.418 |
CH2CHCHO | Acrolein | 5.968 | 6.379 | -0.411 |
CH3CH2SH | ethanethiol | 6.972 | 7.380 | -0.408 |
CH3CH2OH | Ethanol | 4.713 | 5.112 | -0.399 |
AsH3 | Arsine | 5.075 | 5.468 | -0.393 |
CH3CH2CHO | Propanal | 5.967 | 6.350 | -0.383 |
HBr | hydrogen bromide | 3.241 | 3.616 | -0.375 |
H2Se | Hydrogen selenide | 4.400 | 4.770 | -0.370 |
C2H4O | Ethylene oxide | 4.068 | 4.431 | -0.363 |
H2S | Hydrogen sulfide | 3.307 | 3.631 | -0.324 |
CH3SOCH3 | Dimethyl sulfoxide | 7.654 | 7.969 | -0.315 |
Cl2 | Chlorine diatomic | 4.295 | 4.610 | -0.315 |
C2H5Br | Ethyl bromide | 6.965 | 7.280 | -0.315 |
B2H6 | Diborane | 4.801 | 5.115 | -0.315 |
CH2CHCH2CH3 | 1-Butene | 7.525 | 7.830 | -0.305 |
C2H4 | Ethylene | 3.886 | 4.188 | -0.302 |
C2H5CN | ethyl cyanide | 5.945 | 6.240 | -0.295 |
H2CO | Formaldehyde | 2.477 | 2.770 | -0.293 |
CH2F2 | Methane, difluoro- | 2.469 | 2.761 | -0.292 |
N2H4 | Hydrazine | 3.178 | 3.460 | -0.282 |
CH3Cl | Methyl chloride | 4.135 | 4.416 | -0.281 |
CH2CHCH3 | Propene | 5.710 | 5.990 | -0.280 |
C6H5CHO | benzaldehyde | 12.523 | 12.800 | -0.278 |
O2 | Oxygen diatomic | 1.290 | 1.562 | -0.272 |
H2O | Water | 1.245 | 1.501 | -0.256 |
CH3OH | Methyl alcohol | 2.954 | 3.210 | -0.256 |
P | Phosphorus atom | 3.377 | 3.630 | -0.253 |
CH3COCH3 | Acetone | 6.024 | 6.270 | -0.246 |
CH2CHCHO | Acrolein | 6.136 | 6.379 | -0.243 |
C3H7OH | 1-Propanol | 6.429 | 6.670 | -0.241 |
CF3Br | Bromotrifluoromethane | 5.414 | 5.650 | -0.237 |
C2H2 | Acetylene | 3.253 | 3.487 | -0.234 |
NF3 | Nitrogen trifluoride | 2.576 | 2.810 | -0.233 |
C4H4O | Furan | 7.004 | 7.230 | -0.226 |
GeF4 | Germanium tetrafluoride | 3.835 | 4.050 | -0.215 |
H2 | Hydrogen diatomic | 0.580 | 0.787 | -0.208 |
NH3 | Ammonia | 1.897 | 2.103 | -0.206 |
C4H8O2 | Ethyl acetate | 8.416 | 8.620 | -0.204 |
NO | Nitric oxide | 1.499 | 1.698 | -0.199 |
HCOOC2H5 | Ethyl formate | 6.682 | 6.880 | -0.199 |
SF6 | Sulfur Hexafluoride | 4.298 | 4.490 | -0.192 |
C2H6 | Ethane | 4.035 | 4.226 | -0.192 |
CHF3 | Methane, trifluoro- | 2.611 | 2.801 | -0.190 |
Br2 | Bromine diatomic | 6.245 | 6.431 | -0.186 |
CF3Cl | Methane, chlorotrifluoro- | 4.465 | 4.650 | -0.185 |
CH3F | Methyl fluoride | 2.360 | 2.540 | -0.180 |
HCN | Hydrogen cyanide | 2.414 | 2.593 | -0.179 |
HCl | Hydrogen chloride | 2.338 | 2.515 | -0.177 |
CH2CO | Ketene | 4.226 | 4.400 | -0.173 |
CH3NH2 | methyl amine | 3.604 | 3.754 | -0.149 |
SO2 | Sulfur dioxide | 3.747 | 3.882 | -0.136 |
C3H8 | Propane | 5.788 | 5.921 | -0.134 |
CH3NO2 | Methane, nitro- | 4.666 | 4.800 | -0.134 |
CH4 | Methane | 2.335 | 2.448 | -0.113 |
HF | Hydrogen fluoride | 0.687 | 0.800 | -0.113 |
N2O | Nitrous oxide | 2.886 | 2.998 | -0.112 |
HCOOH | Formic acid | 3.216 | 3.319 | -0.104 |
SO3 | Sulfur trioxide | 4.196 | 4.297 | -0.101 |
F2 | Fluorine diatomic | 1.068 | 1.160 | -0.092 |
CH3CN | Acetonitrile | 4.195 | 4.280 | -0.084 |
C3H6O3 | 1,3,5-Trioxane | 6.937 | 7.020 | -0.083 |
CF2Cl2 | difluorodichloromethane | 6.303 | 6.370 | -0.067 |
CH3SH | Methanethiol | 5.129 | 5.186 | -0.057 |
OCS | Carbonyl sulfide | 5.034 | 5.090 | -0.056 |
CHCl3 | Chloroform | 8.077 | 8.129 | -0.052 |
HCOOH | Formic acid | 3.272 | 3.319 | -0.048 |
C4H5N | Pyrrole | 7.894 | 7.940 | -0.046 |
PH3 | Phosphine | 4.196 | 4.237 | -0.041 |
CO | Carbon monoxide | 1.928 | 1.953 | -0.025 |
N2 | Nitrogen diatomic | 1.689 | 1.710 | -0.021 |
CCl4 | Carbon tetrachloride | 10.020 | 10.002 | 0.017 |
CH3CHO | Acetaldehyde | 4.307 | 4.278 | 0.029 |
PF5 | Phosphorus pentafluoride | 3.689 | 3.650 | 0.039 |
CO2 | Carbon dioxide | 2.565 | 2.507 | 0.057 |
CH2CCH2 | allene | 5.770 | 5.690 | 0.080 |
C6H6 | Benzene | 10.046 | 9.959 | 0.086 |
As4 | Arsenic tetramer | 17.397 | 17.293 | 0.104 |
GeH4 | Germane | 4.903 | 4.770 | 0.133 |
C3F6 | hexafluoropropene | 6.169 | 5.838 | 0.330 |
CaO | Calcium monoxide | 8.344 | 2.841 | 5.503 |