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 | 6.155 | 9.113 | -2.959 |
CS2 | Carbon disulfide | 7.965 | 8.749 | -0.784 |
C2H6O2S | Dimethyl sulfone | 7.740 | 8.401 | -0.661 |
N2O4 | Dinitrogen tetroxide | 5.876 | 6.495 | -0.619 |
BCl3 | Borane, trichloro- | 8.131 | 8.700 | -0.569 |
C2H4S | Thiirane | 6.384 | 6.910 | -0.526 |
CH2Cl2 | Methylene chloride | 6.218 | 6.659 | -0.441 |
BrCN | Cyanogen bromide | 5.384 | 5.824 | -0.439 |
CH3SCH3 | Dimethyl sulfide | 7.132 | 7.550 | -0.418 |
NH2CH2CH2CH3 | 1-Propanamine | 7.331 | 7.700 | -0.368 |
C3H6 | Cyclopropane | 5.277 | 5.640 | -0.363 |
CH3Br | methyl bromide | 5.247 | 5.610 | -0.363 |
C4H10O | Methyl propyl ether | 8.518 | 8.860 | -0.342 |
C2H4O | Ethylene oxide | 4.106 | 4.431 | -0.325 |
C5H10O | 3-Pentanone | 9.618 | 9.930 | -0.312 |
CH3OCH3 | Dimethyl ether | 4.867 | 5.160 | -0.292 |
CH2Br2 | dibromomethane | 8.388 | 8.680 | -0.292 |
CH3CH2OH | Ethanol | 4.824 | 5.112 | -0.289 |
CH3CH2SH | ethanethiol | 7.094 | 7.380 | -0.285 |
Si2H6 | disilane | 9.133 | 9.410 | -0.277 |
Cl2 | Chlorine diatomic | 4.334 | 4.610 | -0.276 |
CH2CHCHO | Acrolein | 6.110 | 6.379 | -0.269 |
NO2 | Nitrogen dioxide | 2.644 | 2.910 | -0.266 |
HBr | hydrogen bromide | 3.351 | 3.616 | -0.265 |
CH3CH2CH2CH3 | Butane | 7.760 | 8.020 | -0.259 |
SO2 | Sulfur dioxide | 3.623 | 3.882 | -0.259 |
SO3 | Sulfur trioxide | 4.041 | 4.297 | -0.257 |
N2H4 | Hydrazine | 3.205 | 3.460 | -0.255 |
H2CO | Formaldehyde | 2.517 | 2.770 | -0.253 |
CH2CO | Ketene | 4.148 | 4.400 | -0.251 |
H2O | Water | 1.251 | 1.501 | -0.251 |
H2S | Hydrogen sulfide | 3.381 | 3.631 | -0.249 |
CH3CH2SH | ethanethiol | 7.141 | 7.380 | -0.239 |
CH3CH2CHO | Propanal | 6.115 | 6.350 | -0.235 |
CH2F2 | Methane, difluoro- | 2.528 | 2.761 | -0.232 |
CH3CCH | propyne | 5.320 | 5.550 | -0.230 |
N2O | Nitrous oxide | 2.768 | 2.998 | -0.229 |
AsH3 | Arsine | 5.242 | 5.468 | -0.226 |
H2Se | Hydrogen selenide | 4.546 | 4.770 | -0.224 |
OCS | Carbonyl sulfide | 4.879 | 5.090 | -0.212 |
CH3SOCH3 | Dimethyl sulfoxide | 7.764 | 7.969 | -0.205 |
CH3Cl | Methyl chloride | 4.211 | 4.416 | -0.204 |
CH3OH | Methyl alcohol | 3.013 | 3.210 | -0.197 |
C2H4 | Ethylene | 3.993 | 4.188 | -0.195 |
NF3 | Nitrogen trifluoride | 2.622 | 2.810 | -0.187 |
SiH4 | Silane | 4.592 | 4.777 | -0.185 |
NH3 | Ammonia | 1.920 | 2.103 | -0.183 |
H2 | Hydrogen diatomic | 0.607 | 0.787 | -0.181 |
C6H5CHO | benzaldehyde | 12.623 | 12.800 | -0.177 |
CH3NO2 | Methane, nitro- | 4.634 | 4.800 | -0.166 |
C4H4O | Furan | 7.065 | 7.230 | -0.165 |
C2H5CN | ethyl cyanide | 6.093 | 6.240 | -0.147 |
C2H2 | Acetylene | 3.348 | 3.487 | -0.138 |
CHF3 | Methane, trifluoro- | 2.665 | 2.801 | -0.136 |
HCN | Hydrogen cyanide | 2.459 | 2.593 | -0.135 |
SF6 | Sulfur Hexafluoride | 4.356 | 4.490 | -0.134 |
B2H6 | Diborane | 4.984 | 5.115 | -0.132 |
HCl | Hydrogen chloride | 2.384 | 2.515 | -0.131 |
GeF4 | Germanium tetrafluoride | 3.923 | 4.050 | -0.127 |
CH3F | Methyl fluoride | 2.421 | 2.540 | -0.119 |
BF3 | Borane, trifluoro- | 2.306 | 2.420 | -0.114 |
CH3COCH3 | Acetone | 6.161 | 6.270 | -0.109 |
HCOOC2H5 | Ethyl formate | 6.773 | 6.880 | -0.107 |
HCOOH | Formic acid | 3.215 | 3.319 | -0.105 |
HF | Hydrogen fluoride | 0.697 | 0.800 | -0.103 |
O2 | Oxygen diatomic | 1.462 | 1.562 | -0.100 |
CF3Cl | Methane, chlorotrifluoro- | 4.550 | 4.650 | -0.100 |
CH2CHCH3 | Propene | 5.894 | 5.990 | -0.096 |
C2H5Br | Ethyl bromide | 7.185 | 7.280 | -0.095 |
CH2CHCHO | Acrolein | 6.291 | 6.379 | -0.088 |
C2H6 | Ethane | 4.142 | 4.226 | -0.084 |
C3H7OH | 1-Propanol | 6.586 | 6.670 | -0.083 |
CF3Br | Bromotrifluoromethane | 5.571 | 5.650 | -0.079 |
CH3NH2 | methyl amine | 3.675 | 3.754 | -0.078 |
P | Phosphorus atom | 3.557 | 3.630 | -0.073 |
NO | Nitric oxide | 1.626 | 1.698 | -0.072 |
CH2CHCH2CH3 | 1-Butene | 7.764 | 7.830 | -0.066 |
CO2 | Carbon dioxide | 2.449 | 2.507 | -0.058 |
C4H8O2 | Ethyl acetate | 8.563 | 8.620 | -0.057 |
F2 | Fluorine diatomic | 1.109 | 1.160 | -0.052 |
CH4 | Methane | 2.405 | 2.448 | -0.043 |
CO | Carbon monoxide | 1.910 | 1.953 | -0.043 |
HCOOH | Formic acid | 3.281 | 3.319 | -0.039 |
C4H5N | Pyrrole | 7.903 | 7.940 | -0.036 |
Br2 | Bromine diatomic | 6.399 | 6.431 | -0.032 |
N2 | Nitrogen diatomic | 1.712 | 1.710 | 0.002 |
CH3CN | Acetonitrile | 4.300 | 4.280 | 0.020 |
C3H8 | Propane | 5.945 | 5.921 | 0.024 |
As4 | Arsenic tetramer | 17.334 | 17.293 | 0.040 |
CH3SH | Methanethiol | 5.228 | 5.186 | 0.042 |
C3H6O3 | 1,3,5-Trioxane | 7.071 | 7.020 | 0.051 |
CF2Cl2 | difluorodichloromethane | 6.434 | 6.370 | 0.063 |
PH3 | Phosphine | 4.325 | 4.237 | 0.088 |
PF5 | Phosphorus pentafluoride | 3.750 | 3.650 | 0.100 |
C6H6 | Benzene | 10.064 | 9.959 | 0.104 |
CHCl3 | Chloroform | 8.251 | 8.129 | 0.122 |
CH3CHO | Acetaldehyde | 4.410 | 4.278 | 0.132 |
CCl4 | Carbon tetrachloride | 10.227 | 10.002 | 0.224 |
CH2CCH2 | allene | 5.936 | 5.690 | 0.246 |
GeH4 | Germane | 5.164 | 4.770 | 0.394 |
C3F6 | hexafluoropropene | 6.310 | 5.838 | 0.471 |
N2 | Nitrogen diatomic | 2.809 | 1.710 | 1.099 |
CaO | Calcium monoxide | 6.291 | 2.841 | 3.451 |
K | Potassium atom | 48.541 | 43.400 | 5.141 |