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 | 6.055 | 9.113 | -3.058 |
N2 | Nitrogen diatomic | 0.064 | 1.710 | -1.646 |
K | Potassium atom | 42.112 | 43.400 | -1.288 |
CS2 | Carbon disulfide | 8.135 | 8.749 | -0.614 |
C2H6O2S | Dimethyl sulfone | 7.818 | 8.401 | -0.582 |
BCl3 | Borane, trichloro- | 8.150 | 8.700 | -0.550 |
Si2H6 | disilane | 8.902 | 9.410 | -0.507 |
C2H4S | Thiirane | 6.428 | 6.910 | -0.481 |
BrCN | Cyanogen bromide | 5.398 | 5.824 | -0.426 |
CH2Cl2 | Methylene chloride | 6.234 | 6.659 | -0.426 |
CH3SCH3 | Dimethyl sulfide | 7.126 | 7.550 | -0.424 |
NH2CH2CH2CH3 | 1-Propanamine | 7.300 | 7.700 | -0.400 |
C4H10O | Methyl propyl ether | 8.470 | 8.860 | -0.390 |
CH3Br | methyl bromide | 5.244 | 5.610 | -0.366 |
C3H6 | Cyclopropane | 5.277 | 5.640 | -0.363 |
C5H10O | 3-Pentanone | 9.577 | 9.930 | -0.353 |
SiH4 | Silane | 4.450 | 4.777 | -0.327 |
CH3CH2CH2CH3 | Butane | 7.703 | 8.020 | -0.317 |
CH3OCH3 | Dimethyl ether | 4.844 | 5.160 | -0.316 |
CH3CH2OH | Ethanol | 4.805 | 5.112 | -0.307 |
C2H4O | Ethylene oxide | 4.126 | 4.431 | -0.305 |
CH3CH2SH | ethanethiol | 7.077 | 7.380 | -0.302 |
HBr | hydrogen bromide | 3.318 | 3.616 | -0.297 |
CH2Br2 | dibromomethane | 8.389 | 8.680 | -0.291 |
CH3CCH | propyne | 5.259 | 5.550 | -0.291 |
AsH3 | Arsine | 5.196 | 5.468 | -0.272 |
H2S | Hydrogen sulfide | 3.369 | 3.631 | -0.261 |
CH2CHCHO | Acrolein | 6.119 | 6.379 | -0.260 |
H2Se | Hydrogen selenide | 4.511 | 4.770 | -0.259 |
CH3CH2SH | ethanethiol | 7.121 | 7.380 | -0.259 |
CH3CH2CHO | Propanal | 6.093 | 6.350 | -0.257 |
H2CO | Formaldehyde | 2.522 | 2.770 | -0.248 |
GeF4 | Germanium tetrafluoride | 3.803 | 4.050 | -0.247 |
H2O | Water | 1.259 | 1.501 | -0.242 |
CH2F2 | Methane, difluoro- | 2.523 | 2.761 | -0.237 |
Cl2 | Chlorine diatomic | 4.380 | 4.610 | -0.230 |
N2H4 | Hydrazine | 3.232 | 3.460 | -0.228 |
B2H6 | Diborane | 4.887 | 5.115 | -0.228 |
NO2 | Nitrogen dioxide | 2.700 | 2.910 | -0.210 |
C2H4 | Ethylene | 3.979 | 4.188 | -0.209 |
CH3Cl | Methyl chloride | 4.212 | 4.416 | -0.204 |
CH3OH | Methyl alcohol | 3.008 | 3.210 | -0.202 |
H2 | Hydrogen diatomic | 0.593 | 0.787 | -0.195 |
CH2CO | Ketene | 4.217 | 4.400 | -0.183 |
NH3 | Ammonia | 1.928 | 2.103 | -0.175 |
C2H5CN | ethyl cyanide | 6.066 | 6.240 | -0.174 |
C2H2 | Acetylene | 3.329 | 3.487 | -0.158 |
SO2 | Sulfur dioxide | 3.732 | 3.882 | -0.150 |
N2O | Nitrous oxide | 2.848 | 2.998 | -0.150 |
CH3SOCH3 | Dimethyl sulfoxide | 7.825 | 7.969 | -0.144 |
HCl | Hydrogen chloride | 2.374 | 2.515 | -0.141 |
CH2CHCH3 | Propene | 5.853 | 5.990 | -0.137 |
CH3F | Methyl fluoride | 2.407 | 2.540 | -0.133 |
HCN | Hydrogen cyanide | 2.462 | 2.593 | -0.132 |
NF3 | Nitrogen trifluoride | 2.679 | 2.810 | -0.130 |
CHF3 | Methane, trifluoro- | 2.671 | 2.801 | -0.130 |
P | Phosphorus atom | 3.508 | 3.630 | -0.122 |
SO3 | Sulfur trioxide | 4.177 | 4.297 | -0.120 |
CH3COCH3 | Acetone | 6.150 | 6.270 | -0.119 |
CH2CHCH2CH3 | 1-Butene | 7.712 | 7.830 | -0.118 |
C4H4O | Furan | 7.112 | 7.230 | -0.118 |
C2H6 | Ethane | 4.109 | 4.226 | -0.117 |
C2H5Br | Ethyl bromide | 7.164 | 7.280 | -0.116 |
C3H7OH | 1-Propanol | 6.555 | 6.670 | -0.115 |
OCS | Carbonyl sulfide | 4.979 | 5.090 | -0.111 |
HF | Hydrogen fluoride | 0.698 | 0.800 | -0.102 |
CH3NO2 | Methane, nitro- | 4.698 | 4.800 | -0.101 |
O2 | Oxygen diatomic | 1.462 | 1.562 | -0.100 |
C6H5CHO | benzaldehyde | 12.705 | 12.800 | -0.095 |
SF6 | Sulfur Hexafluoride | 4.403 | 4.490 | -0.087 |
HCOOC2H5 | Ethyl formate | 6.795 | 6.880 | -0.086 |
CH3NH2 | methyl amine | 3.669 | 3.754 | -0.085 |
CH2CHCHO | Acrolein | 6.299 | 6.379 | -0.080 |
CF3Cl | Methane, chlorotrifluoro- | 4.571 | 4.650 | -0.079 |
CF3Br | Bromotrifluoromethane | 5.579 | 5.650 | -0.072 |
CH4 | Methane | 2.379 | 2.448 | -0.069 |
NO | Nitric oxide | 1.634 | 1.698 | -0.065 |
HCOOH | Formic acid | 3.255 | 3.319 | -0.064 |
C4H8O2 | Ethyl acetate | 8.571 | 8.620 | -0.049 |
F2 | Fluorine diatomic | 1.128 | 1.160 | -0.033 |
CO | Carbon monoxide | 1.928 | 1.953 | -0.025 |
C3H8 | Propane | 5.900 | 5.921 | -0.022 |
Br2 | Bromine diatomic | 6.425 | 6.431 | -0.007 |
CH3CN | Acetonitrile | 4.280 | 4.280 | 0.001 |
HCOOH | Formic acid | 3.322 | 3.319 | 0.003 |
N2 | Nitrogen diatomic | 1.719 | 1.710 | 0.009 |
CO2 | Carbon dioxide | 2.519 | 2.507 | 0.012 |
C4H5N | Pyrrole | 7.973 | 7.940 | 0.033 |
PH3 | Phosphine | 4.271 | 4.237 | 0.034 |
CH3SH | Methanethiol | 5.226 | 5.186 | 0.040 |
C3H6O3 | 1,3,5-Trioxane | 7.089 | 7.020 | 0.069 |
CF2Cl2 | difluorodichloromethane | 6.466 | 6.370 | 0.096 |
PF5 | Phosphorus pentafluoride | 3.761 | 3.650 | 0.112 |
CH3CHO | Acetaldehyde | 4.402 | 4.278 | 0.123 |
CHCl3 | Chloroform | 8.285 | 8.129 | 0.156 |
C6H6 | Benzene | 10.135 | 9.959 | 0.175 |
CH2CCH2 | allene | 5.929 | 5.690 | 0.239 |
CCl4 | Carbon tetrachloride | 10.290 | 10.002 | 0.288 |
GeH4 | Germane | 5.070 | 4.770 | 0.300 |
As4 | Arsenic tetramer | 17.735 | 17.293 | 0.442 |
C3F6 | hexafluoropropene | 6.335 | 5.838 | 0.496 |
CaO | Calcium monoxide | 8.858 | 2.841 | 6.017 |