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 |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 7.653 | ||
N2 | Nitrogen diatomic | -3.890 | 1.710 | -5.600 |
SiH3Cl | chlorosilane | 5.098 | 9.113 | -4.015 |
CS2 | Carbon disulfide | 6.007 | 8.749 | -2.742 |
BCl3 | Borane, trichloro- | 6.097 | 8.700 | -2.603 |
CH2Br2 | dibromomethane | 6.106 | 8.680 | -2.574 |
CCl4 | Carbon tetrachloride | 7.641 | 10.002 | -2.361 |
As4 | Arsenic tetramer | 14.998 | 17.293 | -2.295 |
Br2 | Bromine diatomic | 4.183 | 6.431 | -2.249 |
CH2Cl2 | Methylene chloride | 4.493 | 6.659 | -2.166 |
CHCl3 | Chloroform | 6.037 | 8.129 | -2.092 |
H2Se | Hydrogen selenide | 2.918 | 4.770 | -1.852 |
BrCN | Cyanogen bromide | 3.985 | 5.824 | -1.838 |
CH3Br | methyl bromide | 3.819 | 5.610 | -1.791 |
CF2Cl2 | difluorodichloromethane | 4.607 | 6.370 | -1.764 |
HBr | hydrogen bromide | 1.920 | 3.616 | -1.696 |
P | Phosphorus atom | 1.943 | 3.630 | -1.687 |
CF3Br | Bromotrifluoromethane | 3.966 | 5.650 | -1.685 |
C2H4S | Thiirane | 5.237 | 6.910 | -1.673 |
CH3SCH3 | Dimethyl sulfide | 5.960 | 7.550 | -1.590 |
N2O4 | Dinitrogen tetroxide | 4.925 | 6.495 | -1.569 |
C2H5Br | Ethyl bromide | 5.736 | 7.280 | -1.544 |
C6H5CHO | benzaldehyde | 11.278 | 12.800 | -1.522 |
OCS | Carbonyl sulfide | 3.578 | 5.090 | -1.512 |
CH3CH2SH | ethanethiol | 5.883 | 7.380 | -1.497 |
CF3Cl | Methane, chlorotrifluoro- | 3.192 | 4.650 | -1.458 |
CH3CH2SH | ethanethiol | 5.943 | 7.380 | -1.436 |
H2S | Hydrogen sulfide | 2.250 | 3.631 | -1.381 |
C2H6O2S | Dimethyl sulfone | 7.050 | 8.401 | -1.350 |
C4H5N | Pyrrole | 6.596 | 7.940 | -1.344 |
CH3Cl | Methyl chloride | 3.108 | 4.416 | -1.308 |
AsH3 | Arsine | 4.168 | 5.468 | -1.300 |
O3 | Ozone | 1.792 | 3.079 | -1.287 |
C4H4O | Furan | 5.955 | 7.230 | -1.275 |
HCl | Hydrogen chloride | 1.296 | 2.515 | -1.219 |
CH2CO | Ketene | 3.229 | 4.400 | -1.171 |
C6H6 | Benzene | 8.789 | 9.959 | -1.171 |
NH2CH2CH2CH3 | 1-Propanamine | 6.544 | 7.700 | -1.156 |
CH3CCH | propyne | 4.398 | 5.550 | -1.152 |
CH2CHCHO | Acrolein | 5.252 | 6.379 | -1.128 |
C5H10O | 3-Pentanone | 8.818 | 9.930 | -1.112 |
CH3SH | Methanethiol | 4.078 | 5.186 | -1.108 |
CF3CHF2 | pentafluoroethane | 3.525 | 4.623 | -1.099 |
CH3SOCH3 | Dimethyl sulfoxide | 6.886 | 7.969 | -1.083 |
SO2 | Sulfur dioxide | 2.809 | 3.882 | -1.074 |
C2H2 | Acetylene | 2.428 | 3.487 | -1.059 |
N2H4 | Hydrazine | 2.424 | 3.460 | -1.036 |
C4H10O | Methyl propyl ether | 7.827 | 8.860 | -1.033 |
NO2 | Nitrogen dioxide | 1.882 | 2.910 | -1.029 |
CH2CHCHO | Acrolein | 5.378 | 6.379 | -1.002 |
CH3NO2 | Methane, nitro- | 3.812 | 4.800 | -0.988 |
SF6 | Sulfur Hexafluoride | 3.540 | 4.490 | -0.950 |
C2H4 | Ethylene | 3.249 | 4.188 | -0.939 |
N2O | Nitrous oxide | 2.077 | 2.998 | -0.920 |
CH2CHCH2CH3 | 1-Butene | 6.912 | 7.830 | -0.918 |
NF3 | Nitrogen trifluoride | 1.902 | 2.810 | -0.908 |
SO3 | Sulfur trioxide | 3.393 | 4.297 | -0.904 |
Si2H6 | disilane | 8.517 | 9.410 | -0.893 |
C3H6 | Cyclopropane | 4.756 | 5.640 | -0.884 |
CH3CH2CHO | Propanal | 5.469 | 6.350 | -0.880 |
C2H5CN | ethyl cyanide | 5.361 | 6.240 | -0.879 |
CH2CHCH3 | Propene | 5.114 | 5.990 | -0.876 |
C4H8O2 | Ethyl acetate | 7.749 | 8.620 | -0.871 |
HCOOC2H5 | Ethyl formate | 6.015 | 6.880 | -0.865 |
CH3CH2OH | Ethanol | 4.252 | 5.112 | -0.861 |
CH3OCH3 | Dimethyl ether | 4.312 | 5.160 | -0.848 |
CHF3 | Methane, trifluoro- | 1.957 | 2.801 | -0.843 |
CH3CH2CH2CH3 | Butane | 7.177 | 8.020 | -0.842 |
C2H4O | Ethylene oxide | 3.601 | 4.431 | -0.830 |
GeF4 | Germanium tetrafluoride | 3.236 | 4.050 | -0.814 |
C3F6 | hexafluoropropene | 5.035 | 5.838 | -0.803 |
CH3COCH3 | Acetone | 5.473 | 6.270 | -0.797 |
C3H6O3 | 1,3,5-Trioxane | 6.229 | 7.020 | -0.791 |
CH2F2 | Methane, difluoro- | 1.971 | 2.761 | -0.790 |
HCOOH | Formic acid | 2.549 | 3.319 | -0.771 |
CH2CCH2 | allene | 4.929 | 5.690 | -0.761 |
NH3 | Ammonia | 1.365 | 2.103 | -0.738 |
C3H7OH | 1-Propanol | 5.941 | 6.670 | -0.729 |
HCOOH | Formic acid | 2.600 | 3.319 | -0.719 |
HCN | Hydrogen cyanide | 1.876 | 2.593 | -0.717 |
PH3 | Phosphine | 3.525 | 4.237 | -0.712 |
CH3OH | Methyl alcohol | 2.501 | 3.210 | -0.709 |
H2CO | Formaldehyde | 2.065 | 2.770 | -0.704 |
SiH4 | Silane | 4.074 | 4.777 | -0.703 |
CH3NH2 | methyl amine | 3.068 | 3.754 | -0.686 |
H2O | Water | 0.818 | 1.501 | -0.683 |
CO2 | Carbon dioxide | 1.859 | 2.507 | -0.648 |
CH3CN | Acetonitrile | 3.639 | 4.280 | -0.641 |
O2 | Oxygen diatomic | 0.924 | 1.562 | -0.638 |
NO | Nitric oxide | 1.069 | 1.698 | -0.629 |
PF5 | Phosphorus pentafluoride | 3.032 | 3.650 | -0.617 |
CH3F | Methyl fluoride | 1.988 | 2.540 | -0.552 |
F2 | Fluorine diatomic | 0.618 | 1.160 | -0.542 |
C2H6 | Ethane | 3.721 | 4.226 | -0.505 |
CO | Carbon monoxide | 1.467 | 1.953 | -0.486 |
C3H8 | Propane | 5.450 | 5.921 | -0.471 |
N2 | Nitrogen diatomic | 1.241 | 1.710 | -0.469 |
CH4 | Methane | 2.007 | 2.448 | -0.441 |
CH3CHO | Acetaldehyde | 3.839 | 4.278 | -0.439 |
HF | Hydrogen fluoride | 0.384 | 0.800 | -0.416 |
B2H6 | Diborane | 4.703 | 5.115 | -0.412 |
GeH4 | Germane | 4.483 | 4.770 | -0.287 |
H2+ | Hydrogen cation | 0.341 | 0.469 | -0.128 |
CaO | Calcium monoxide | 7.819 | 2.841 | 4.979 |