species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.070 |
|
|
SiH3Cl |
chlorosilane |
4.438 |
9.113 |
-4.675 |
ClF3 |
Chlorine trifluoride |
2.973 |
7.483 |
-4.511 |
ClF3 |
Chlorine trifluoride |
3.510 |
7.483 |
-3.973 |
AsCl3 |
Arsenous trichloride |
8.395 |
11.370 |
-2.975 |
C10H8 |
naphthalene |
14.487 |
17.400 |
-2.913 |
BCl3 |
Borane, trichloro- |
5.870 |
8.700 |
-2.830 |
CCl4 |
Carbon tetrachloride |
7.262 |
10.002 |
-2.740 |
C9H20 |
Nonane |
14.714 |
17.370 |
-2.656 |
C6H5CHO |
benzaldehyde |
10.298 |
12.800 |
-2.502 |
CS2 |
Carbon disulfide |
6.272 |
8.749 |
-2.476 |
CHCl3 |
Chloroform |
5.770 |
8.129 |
-2.360 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.042 |
8.401 |
-2.359 |
CH2Br2 |
dibromomethane |
6.326 |
8.680 |
-2.355 |
CH2Cl2 |
Methylene chloride |
4.328 |
6.659 |
-2.332 |
As4 |
Arsenic tetramer |
14.973 |
17.293 |
-2.320 |
Si2H6 |
disilane |
7.276 |
9.410 |
-2.134 |
C2H6O2S |
Dimethyl sulfone |
6.400 |
8.401 |
-2.001 |
CH3SCH3 |
Dimethyl sulfide |
5.652 |
7.550 |
-1.898 |
C4H5N |
Pyrrole |
6.052 |
7.940 |
-1.888 |
C6H6 |
Benzene |
8.089 |
9.959 |
-1.870 |
N2O4 |
Dinitrogen tetroxide |
4.630 |
6.495 |
-1.865 |
P |
Phosphorus atom |
1.789 |
3.630 |
-1.841 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.681 |
6.499 |
-1.819 |
CF2Cl2 |
difluorodichloromethane |
4.552 |
6.370 |
-1.819 |
C2H4S |
Thiirane |
5.101 |
6.910 |
-1.809 |
CH3CH2SH |
ethanethiol |
5.575 |
7.380 |
-1.805 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.707 |
6.499 |
-1.793 |
C5H10O |
3-Pentanone |
8.139 |
9.930 |
-1.791 |
CH3CH2SH |
ethanethiol |
5.599 |
7.380 |
-1.781 |
CH2ClCH2OH |
2-Chloroethanol |
5.132 |
6.880 |
-1.748 |
C4H4O |
Furan |
5.484 |
7.230 |
-1.746 |
BrCN |
Cyanogen bromide |
4.093 |
5.824 |
-1.731 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.248 |
7.969 |
-1.722 |
Br2 |
Bromine diatomic |
4.722 |
6.431 |
-1.709 |
S |
Sulfur atom |
1.192 |
2.900 |
-1.708 |
H2Se |
Hydrogen selenide |
3.066 |
4.770 |
-1.704 |
NH2CH2CH2CH3 |
1-Propanamine |
6.018 |
7.700 |
-1.681 |
C4H10O |
Methyl propyl ether |
7.187 |
8.860 |
-1.673 |
CH3Br |
methyl bromide |
3.968 |
5.610 |
-1.642 |
C2H5Br |
Ethyl bromide |
5.651 |
7.280 |
-1.629 |
C3H4N2 |
1H-Imidazole |
5.465 |
7.090 |
-1.625 |
CH2CHCHO |
Acrolein |
4.815 |
6.379 |
-1.564 |
CH3CCH |
propyne |
4.002 |
5.550 |
-1.548 |
AsH3 |
Arsine |
3.932 |
5.468 |
-1.536 |
CF3Br |
Bromotrifluoromethane |
4.159 |
5.650 |
-1.491 |
CH2CHCH2CH3 |
1-Butene |
6.348 |
7.830 |
-1.482 |
C4H8O2 |
Ethyl acetate |
7.142 |
8.620 |
-1.478 |
H2S |
Hydrogen sulfide |
2.193 |
3.631 |
-1.438 |
CF3Cl |
Methane, chlorotrifluoro- |
3.212 |
4.650 |
-1.438 |
OCS |
Carbonyl sulfide |
3.670 |
5.090 |
-1.420 |
CH2CHCHO |
Acrolein |
4.964 |
6.379 |
-1.415 |
CH3Cl |
Methyl chloride |
3.003 |
4.416 |
-1.412 |
SiH4 |
Silane |
3.366 |
4.777 |
-1.411 |
HBr |
hydrogen bromide |
2.217 |
3.616 |
-1.399 |
CH3CH2CH2CH3 |
Butane |
6.627 |
8.020 |
-1.393 |
CH2CO |
Ketene |
3.055 |
4.400 |
-1.345 |
C2H2 |
Acetylene |
2.189 |
3.487 |
-1.298 |
HCOOC2H5 |
Ethyl formate |
5.586 |
6.880 |
-1.294 |
CH3CH2CHO |
Propanal |
5.070 |
6.350 |
-1.280 |
CH2CHCH3 |
Propene |
4.714 |
5.990 |
-1.276 |
CH3SH |
Methanethiol |
3.928 |
5.186 |
-1.258 |
C3H6O3 |
1,3,5-Trioxane |
5.775 |
7.020 |
-1.245 |
HCl |
Hydrogen chloride |
1.273 |
2.515 |
-1.242 |
C2H5CN |
ethyl cyanide |
5.016 |
6.240 |
-1.224 |
CH3COCH3 |
Acetone |
5.051 |
6.270 |
-1.219 |
N2H4 |
Hydrazine |
2.242 |
3.460 |
-1.218 |
C2N2 |
Cyanogen |
3.817 |
5.015 |
-1.197 |
C3H6 |
Cyclopropane |
4.455 |
5.640 |
-1.185 |
C3H7OH |
1-Propanol |
5.489 |
6.670 |
-1.181 |
CH3OCH3 |
Dimethyl ether |
3.979 |
5.160 |
-1.181 |
C2H4 |
Ethylene |
3.010 |
4.188 |
-1.178 |
CH3CH2OH |
Ethanol |
3.944 |
5.112 |
-1.169 |
PH3 |
Phosphine |
3.088 |
4.237 |
-1.148 |
CF3CHF2 |
pentafluoroethane |
3.481 |
4.623 |
-1.142 |
O3 |
Ozone |
1.945 |
3.079 |
-1.134 |
CH2CCH2 |
allene |
4.561 |
5.690 |
-1.129 |
CH3NO2 |
Methane, nitro- |
3.691 |
4.800 |
-1.108 |
SO2 |
Sulfur dioxide |
2.826 |
3.882 |
-1.057 |
SO3 |
Sulfur trioxide |
3.266 |
4.297 |
-1.032 |
C2H4O |
Ethylene oxide |
3.407 |
4.431 |
-1.024 |
SF6 |
Sulfur Hexafluoride |
3.469 |
4.490 |
-1.021 |
C3F6 |
hexafluoropropene |
4.903 |
5.838 |
-0.935 |
HCOOH |
Formic acid |
2.390 |
3.319 |
-0.929 |
GeF4 |
Germanium tetrafluoride |
3.121 |
4.050 |
-0.929 |
NO2 |
Nitrogen dioxide |
1.986 |
2.910 |
-0.924 |
B2H6 |
Diborane |
4.214 |
5.115 |
-0.901 |
CH3NH2 |
methyl amine |
2.853 |
3.754 |
-0.901 |
HCOOH |
Formic acid |
2.433 |
3.319 |
-0.886 |
C3H8 |
Propane |
5.049 |
5.921 |
-0.873 |
N2O |
Nitrous oxide |
2.129 |
2.998 |
-0.868 |
NF3 |
Nitrogen trifluoride |
1.946 |
2.810 |
-0.864 |
NH3 |
Ammonia |
1.241 |
2.103 |
-0.862 |
CH3OH |
Methyl alcohol |
2.350 |
3.210 |
-0.860 |
CH3CN |
Acetonitrile |
3.424 |
4.280 |
-0.856 |
HCN |
Hydrogen cyanide |
1.758 |
2.593 |
-0.835 |
CHF3 |
Methane, trifluoro- |
1.970 |
2.801 |
-0.831 |
H2CO |
Formaldehyde |
1.960 |
2.770 |
-0.810 |
CH2F2 |
Methane, difluoro- |
1.957 |
2.761 |
-0.804 |
C2H6 |
Ethane |
3.474 |
4.226 |
-0.752 |
CH3CHO |
Acetaldehyde |
3.543 |
4.278 |
-0.735 |
H2O |
Water |
0.767 |
1.501 |
-0.734 |
PF5 |
Phosphorus pentafluoride |
2.915 |
3.650 |
-0.734 |
CO2 |
Carbon dioxide |
1.841 |
2.507 |
-0.666 |
CH3F |
Methyl fluoride |
1.934 |
2.540 |
-0.606 |
GeH4 |
Germane |
4.165 |
4.770 |
-0.605 |
NO |
Nitric oxide |
1.131 |
1.698 |
-0.568 |
CH4 |
Methane |
1.894 |
2.448 |
-0.554 |
CO |
Carbon monoxide |
1.420 |
1.953 |
-0.533 |
O2 |
Oxygen diatomic |
1.037 |
1.562 |
-0.525 |
N2 |
Nitrogen diatomic |
1.275 |
1.710 |
-0.435 |
F2 |
Fluorine diatomic |
0.777 |
1.160 |
-0.384 |
HF |
Hydrogen fluoride |
0.418 |
0.800 |
-0.382 |
H2+ |
Hydrogen cation |
0.305 |
0.469 |
-0.165 |
N2 |
Nitrogen diatomic |
1.938 |
1.710 |
0.228 |
CaO |
Calcium monoxide |
13.347 |
2.841 |
10.507 |
K |
Potassium atom |
54.016 |
43.400 |
10.616 |