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 | 6.670 | 9.113 | -2.443 |
N2 | Nitrogen diatomic | 0.320 | 1.710 | -1.390 |
CS2 | Carbon disulfide | 8.383 | 8.749 | -0.366 |
BCl3 | Borane, trichloro- | 8.604 | 8.700 | -0.096 |
BrCN | Cyanogen bromide | 5.783 | 5.824 | -0.040 |
NO2 | Nitrogen dioxide | 2.882 | 2.910 | -0.029 |
N2O | Nitrous oxide | 3.000 | 2.998 | 0.002 |
C3H6 | Cyclopropane | 5.679 | 5.640 | 0.039 |
AsH3 | Arsine | 5.515 | 5.468 | 0.047 |
C2H4S | Thiirane | 6.960 | 6.910 | 0.050 |
H2 | Hydrogen diatomic | 0.840 | 0.787 | 0.052 |
H2CO | Formaldehyde | 2.824 | 2.770 | 0.054 |
HCN | Hydrogen cyanide | 2.652 | 2.593 | 0.058 |
H2O | Water | 1.567 | 1.501 | 0.065 |
C2H4O | Ethylene oxide | 4.503 | 4.431 | 0.072 |
O2 | Oxygen diatomic | 1.639 | 1.562 | 0.077 |
CO | Carbon monoxide | 2.031 | 1.953 | 0.078 |
CH2F2 | Methane, difluoro- | 2.841 | 2.761 | 0.081 |
CH2CO | Ketene | 4.491 | 4.400 | 0.091 |
CH2Cl2 | Methylene chloride | 6.756 | 6.659 | 0.097 |
HF | Hydrogen fluoride | 0.907 | 0.800 | 0.107 |
H2Se | Hydrogen selenide | 4.881 | 4.770 | 0.111 |
HBr | hydrogen bromide | 3.733 | 3.616 | 0.117 |
NO | Nitric oxide | 1.821 | 1.698 | 0.123 |
N2 | Nitrogen diatomic | 1.837 | 1.710 | 0.127 |
CH3Br | methyl bromide | 5.739 | 5.610 | 0.129 |
C2H4 | Ethylene | 4.320 | 4.188 | 0.133 |
OCS | Carbonyl sulfide | 5.225 | 5.090 | 0.135 |
F2 | Fluorine diatomic | 1.311 | 1.160 | 0.150 |
B2H6 | Diborane | 5.267 | 5.115 | 0.152 |
Cl2 | Chlorine diatomic | 4.763 | 4.610 | 0.153 |
CH3F | Methyl fluoride | 2.695 | 2.540 | 0.155 |
CH3OH | Methyl alcohol | 3.372 | 3.210 | 0.162 |
CO2 | Carbon dioxide | 2.673 | 2.507 | 0.166 |
C2H2 | Acetylene | 3.663 | 3.487 | 0.176 |
CH4 | Methane | 2.626 | 2.448 | 0.178 |
CH3CH2OH | Ethanol | 5.293 | 5.112 | 0.181 |
SiH4 | Silane | 4.967 | 4.777 | 0.189 |
CH3Cl | Methyl chloride | 4.610 | 4.416 | 0.194 |
CHF3 | Methane, trifluoro- | 2.999 | 2.801 | 0.198 |
CH3SCH3 | Dimethyl sulfide | 7.749 | 7.550 | 0.199 |
HCl | Hydrogen chloride | 2.714 | 2.515 | 0.199 |
NH3 | Ammonia | 2.302 | 2.103 | 0.200 |
CH3OCH3 | Dimethyl ether | 5.371 | 5.160 | 0.211 |
CH3CCH | propyne | 5.777 | 5.550 | 0.227 |
NF3 | Nitrogen trifluoride | 3.045 | 2.810 | 0.235 |
H2S | Hydrogen sulfide | 3.872 | 3.631 | 0.242 |
CH2CHCHO | Acrolein | 6.634 | 6.379 | 0.255 |
HCOOH | Formic acid | 3.578 | 3.319 | 0.259 |
C2H6 | Ethane | 4.485 | 4.226 | 0.259 |
SO2 | Sulfur dioxide | 4.143 | 3.882 | 0.261 |
N2O4 | Dinitrogen tetroxide | 6.781 | 6.495 | 0.286 |
CH3CH2CHO | Propanal | 6.637 | 6.350 | 0.287 |
C2H5CN | ethyl cyanide | 6.538 | 6.240 | 0.297 |
CH2CHCH3 | Propene | 6.325 | 5.990 | 0.335 |
CH3CH2SH | ethanethiol | 7.726 | 7.380 | 0.346 |
C4H4O | Furan | 7.577 | 7.230 | 0.347 |
CH3NH2 | methyl amine | 4.103 | 3.754 | 0.350 |
CH3CN | Acetonitrile | 4.629 | 4.280 | 0.350 |
CF3Cl | Methane, chlorotrifluoro- | 5.001 | 4.650 | 0.351 |
HCOOH | Formic acid | 3.680 | 3.319 | 0.361 |
Si2H6 | disilane | 9.773 | 9.410 | 0.363 |
CH3CH2SH | ethanethiol | 7.759 | 7.380 | 0.379 |
CH3COCH3 | Acetone | 6.680 | 6.270 | 0.410 |
CH2CHCHO | Acrolein | 6.796 | 6.379 | 0.417 |
CH2Br2 | dibromomethane | 9.110 | 8.680 | 0.430 |
CF3Br | Bromotrifluoromethane | 6.114 | 5.650 | 0.464 |
GeF4 | Germanium tetrafluoride | 4.516 | 4.050 | 0.466 |
C3H7OH | 1-Propanol | 7.140 | 6.670 | 0.470 |
C3H8 | Propane | 6.395 | 5.921 | 0.474 |
SO3 | Sulfur trioxide | 4.781 | 4.297 | 0.484 |
Br2 | Bromine diatomic | 6.919 | 6.431 | 0.488 |
C2H5Br | Ethyl bromide | 7.781 | 7.280 | 0.501 |
PH3 | Phosphine | 4.787 | 4.237 | 0.550 |
CH3CHO | Acetaldehyde | 4.843 | 4.278 | 0.565 |
CH3SH | Methanethiol | 5.767 | 5.186 | 0.580 |
CF2Cl2 | difluorodichloromethane | 6.979 | 6.370 | 0.608 |
C4H8O2 | Ethyl acetate | 9.266 | 8.620 | 0.646 |
CH2CCH2 | allene | 6.367 | 5.690 | 0.677 |
CH3SOCH3 | Dimethyl sulfoxide | 8.647 | 7.969 | 0.678 |
GeH4 | Germane | 5.461 | 4.770 | 0.691 |
C6H5CHO | benzaldehyde | 13.514 | 12.800 | 0.714 |
C6H6 | Benzene | 10.680 | 9.959 | 0.720 |
CHCl3 | Chloroform | 8.898 | 8.129 | 0.769 |
As4 | Arsenic tetramer | 18.077 | 17.293 | 0.783 |
SF6 | Sulfur Hexafluoride | 5.279 | 4.490 | 0.789 |
PF5 | Phosphorus pentafluoride | 4.454 | 3.650 | 0.804 |
CCl4 | Carbon tetrachloride | 10.956 | 10.002 | 0.954 |