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 | 5.101 | 9.113 | -4.012 |
K | Potassium atom | 41.131 | 43.400 | -2.269 |
As4 | Arsenic tetramer | 15.347 | 17.293 | -1.947 |
CS2 | Carbon disulfide | 6.807 | 8.749 | -1.942 |
BCl3 | Borane, trichloro- | 6.791 | 8.700 | -1.909 |
C6H5CHO | benzaldehyde | 10.912 | 12.800 | -1.888 |
C2H6O2S | Dimethyl sulfone | 6.735 | 8.401 | -1.665 |
CH2Cl2 | Methylene chloride | 5.093 | 6.659 | -1.567 |
C4H5N | Pyrrole | 6.393 | 7.940 | -1.547 |
Si2H6 | disilane | 7.880 | 9.410 | -1.530 |
CH3SCH3 | Dimethyl sulfide | 6.037 | 7.550 | -1.513 |
C5H10O | 3-Pentanone | 8.446 | 9.930 | -1.484 |
C6H6 | Benzene | 8.489 | 9.959 | -1.470 |
C2H4S | Thiirane | 5.449 | 6.910 | -1.461 |
C4H4O | Furan | 5.809 | 7.230 | -1.421 |
CH3CH2SH | ethanethiol | 5.966 | 7.380 | -1.414 |
C4H10O | Methyl propyl ether | 7.449 | 8.860 | -1.410 |
CH3CH2SH | ethanethiol | 5.995 | 7.380 | -1.384 |
CCl4 | Carbon tetrachloride | 8.619 | 10.002 | -1.383 |
CH3SOCH3 | Dimethyl sulfoxide | 6.603 | 7.969 | -1.366 |
N2O4 | Dinitrogen tetroxide | 5.139 | 6.495 | -1.356 |
CH3CCH | propyne | 4.265 | 5.550 | -1.285 |
CHCl3 | Chloroform | 6.845 | 8.129 | -1.284 |
CH2CHCHO | Acrolein | 5.123 | 6.379 | -1.257 |
CH2CHCH2CH3 | 1-Butene | 6.577 | 7.830 | -1.253 |
CH2Br2 | dibromomethane | 7.430 | 8.680 | -1.250 |
CH3CH2CH2CH3 | Butane | 6.774 | 8.020 | -1.246 |
P | Phosphorus atom | 2.429 | 3.630 | -1.201 |
Cl2 | Chlorine diatomic | 3.446 | 4.610 | -1.164 |
BrCN | Cyanogen bromide | 4.702 | 5.824 | -1.121 |
CH2CHCHO | Acrolein | 5.261 | 6.379 | -1.119 |
CH2CO | Ketene | 3.282 | 4.400 | -1.117 |
C4H8O2 | Ethyl acetate | 7.507 | 8.620 | -1.113 |
CH2CHCH3 | Propene | 4.901 | 5.990 | -1.088 |
CH3CH2CHO | Propanal | 5.272 | 6.350 | -1.078 |
C2H2 | Acetylene | 2.412 | 3.487 | -1.074 |
C3H6 | Cyclopropane | 4.568 | 5.640 | -1.072 |
H2S | Hydrogen sulfide | 2.590 | 3.631 | -1.041 |
SiH4 | Silane | 3.738 | 4.777 | -1.039 |
H2Se | Hydrogen selenide | 3.749 | 4.770 | -1.021 |
C2H4 | Ethylene | 3.167 | 4.188 | -1.021 |
CH3Br | methyl bromide | 4.591 | 5.610 | -1.019 |
OCS | Carbonyl sulfide | 4.077 | 5.090 | -1.013 |
C2H5Br | Ethyl bromide | 6.272 | 7.280 | -1.008 |
CH3COCH3 | Acetone | 5.265 | 6.270 | -1.005 |
C2H5CN | ethyl cyanide | 5.244 | 6.240 | -0.996 |
CH3OCH3 | Dimethyl ether | 4.168 | 5.160 | -0.992 |
HCOOC2H5 | Ethyl formate | 5.890 | 6.880 | -0.990 |
CH3Cl | Methyl chloride | 3.426 | 4.416 | -0.990 |
CH3CH2OH | Ethanol | 4.130 | 5.112 | -0.982 |
AsH3 | Arsine | 4.494 | 5.468 | -0.974 |
C3H7OH | 1-Propanol | 5.712 | 6.670 | -0.958 |
CF2Cl2 | difluorodichloromethane | 5.421 | 6.370 | -0.949 |
CH3SH | Methanethiol | 4.303 | 5.186 | -0.883 |
C2H4O | Ethylene oxide | 3.562 | 4.431 | -0.869 |
CH2CCH2 | allene | 4.825 | 5.690 | -0.865 |
CH3NO2 | Methane, nitro- | 3.944 | 4.800 | -0.855 |
C3H6O3 | 1,3,5-Trioxane | 6.168 | 7.020 | -0.852 |
B2H6 | Diborane | 4.287 | 5.115 | -0.828 |
SO2 | Sulfur dioxide | 3.069 | 3.882 | -0.813 |
CF3Cl | Methane, chlorotrifluoro- | 3.838 | 4.650 | -0.812 |
PH3 | Phosphine | 3.435 | 4.237 | -0.801 |
HCl | Hydrogen chloride | 1.716 | 2.515 | -0.798 |
SO3 | Sulfur trioxide | 3.524 | 4.297 | -0.774 |
C3H8 | Propane | 5.149 | 5.921 | -0.773 |
CH3NH2 | methyl amine | 3.005 | 3.754 | -0.749 |
CF3Br | Bromotrifluoromethane | 4.917 | 5.650 | -0.733 |
NO2 | Nitrogen dioxide | 2.182 | 2.910 | -0.729 |
NH3 | Ammonia | 1.402 | 2.103 | -0.701 |
CH3OH | Methyl alcohol | 2.515 | 3.210 | -0.695 |
HBr | hydrogen bromide | 2.926 | 3.616 | -0.690 |
HCOOH | Formic acid | 2.632 | 3.319 | -0.687 |
C2H6 | Ethane | 3.548 | 4.226 | -0.679 |
H2CO | Formaldehyde | 2.100 | 2.770 | -0.669 |
HCN | Hydrogen cyanide | 1.926 | 2.593 | -0.667 |
N2O | Nitrous oxide | 2.332 | 2.998 | -0.665 |
CH3CN | Acetonitrile | 3.623 | 4.280 | -0.656 |
Br2 | Bromine diatomic | 5.776 | 6.431 | -0.655 |
HCOOH | Formic acid | 2.681 | 3.319 | -0.638 |
SF6 | Sulfur Hexafluoride | 3.908 | 4.490 | -0.582 |
CH2F2 | Methane, difluoro- | 2.187 | 2.761 | -0.573 |
H2O | Water | 0.935 | 1.501 | -0.566 |
CH3CHO | Acetaldehyde | 3.721 | 4.278 | -0.557 |
NF3 | Nitrogen trifluoride | 2.254 | 2.810 | -0.556 |
CHF3 | Methane, trifluoro- | 2.281 | 2.801 | -0.520 |
CH4 | Methane | 1.957 | 2.448 | -0.491 |
GeF4 | Germanium tetrafluoride | 3.583 | 4.050 | -0.467 |
CH3F | Methyl fluoride | 2.081 | 2.540 | -0.459 |
CO2 | Carbon dioxide | 2.058 | 2.507 | -0.449 |
BF3 | Borane, trifluoro- | 1.972 | 2.420 | -0.448 |
NO | Nitric oxide | 1.277 | 1.698 | -0.421 |
H2 | Hydrogen diatomic | 0.372 | 0.787 | -0.416 |
CO | Carbon monoxide | 1.541 | 1.953 | -0.412 |
O2 | Oxygen diatomic | 1.183 | 1.562 | -0.378 |
PF5 | Phosphorus pentafluoride | 3.331 | 3.650 | -0.319 |
N2 | Nitrogen diatomic | 1.395 | 1.710 | -0.315 |
C3F6 | hexafluoropropene | 5.537 | 5.838 | -0.302 |
HF | Hydrogen fluoride | 0.563 | 0.800 | -0.237 |
F2 | Fluorine diatomic | 0.961 | 1.160 | -0.199 |
GeH4 | Germane | 4.663 | 4.770 | -0.107 |
N2 | Nitrogen diatomic | 2.146 | 1.710 | 0.436 |
CaO | Calcium monoxide | 10.933 | 2.841 | 8.092 |