species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.375 |
|
|
ClF3 |
Chlorine trifluoride |
2.922 |
7.483 |
-4.562 |
SiH3Cl |
chlorosilane |
4.791 |
9.113 |
-4.322 |
ClF3 |
Chlorine trifluoride |
3.524 |
7.483 |
-3.960 |
AsCl3 |
Arsenous trichloride |
8.658 |
11.370 |
-2.712 |
CH2Br2 |
dibromomethane |
6.055 |
8.680 |
-2.625 |
CCl4 |
Carbon tetrachloride |
7.468 |
10.002 |
-2.535 |
CS2 |
Carbon disulfide |
6.244 |
8.749 |
-2.505 |
BCl3 |
Borane, trichloro- |
6.275 |
8.700 |
-2.425 |
CH2Cl2 |
Methylene chloride |
4.412 |
6.659 |
-2.248 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.182 |
8.401 |
-2.218 |
CHCl3 |
Chloroform |
5.918 |
8.129 |
-2.211 |
Br2 |
Bromine diatomic |
4.265 |
6.431 |
-2.167 |
C10H8 |
naphthalene |
15.262 |
17.400 |
-2.138 |
C6H5CHO |
benzaldehyde |
10.798 |
12.800 |
-2.003 |
P |
Phosphorus atom |
1.691 |
3.630 |
-1.939 |
CF2Cl2 |
difluorodichloromethane |
4.502 |
6.370 |
-1.868 |
C9H20 |
Nonane |
15.503 |
17.370 |
-1.867 |
N2O4 |
Dinitrogen tetroxide |
4.649 |
6.495 |
-1.846 |
BrCN |
Cyanogen bromide |
3.981 |
5.824 |
-1.842 |
CH3Br |
methyl bromide |
3.812 |
5.610 |
-1.798 |
S |
Sulfur atom |
1.105 |
2.900 |
-1.795 |
CF3Br |
Bromotrifluoromethane |
3.903 |
5.650 |
-1.747 |
C2H6O2S |
Dimethyl sulfone |
6.670 |
8.401 |
-1.731 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.801 |
6.499 |
-1.698 |
CH3SCH3 |
Dimethyl sulfide |
5.861 |
7.550 |
-1.689 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.824 |
6.499 |
-1.675 |
HBr |
hydrogen bromide |
1.948 |
3.616 |
-1.667 |
C2H4S |
Thiirane |
5.270 |
6.910 |
-1.640 |
C2H5Br |
Ethyl bromide |
5.698 |
7.280 |
-1.583 |
H2Se |
Hydrogen selenide |
3.206 |
4.770 |
-1.564 |
CH2ClCH2OH |
2-Chloroethanol |
5.316 |
6.880 |
-1.564 |
CF3Cl |
Methane, chlorotrifluoro- |
3.115 |
4.650 |
-1.535 |
CH3CH2SH |
ethanethiol |
5.850 |
7.380 |
-1.530 |
Si2H6 |
disilane |
7.932 |
9.410 |
-1.478 |
OCS |
Carbonyl sulfide |
3.615 |
5.090 |
-1.475 |
C4H5N |
Pyrrole |
6.473 |
7.940 |
-1.466 |
CH3CH2SH |
ethanethiol |
5.932 |
7.380 |
-1.448 |
H2S |
Hydrogen sulfide |
2.211 |
3.631 |
-1.419 |
C4H4O |
Furan |
5.823 |
7.230 |
-1.407 |
C5H10O |
3-Pentanone |
8.529 |
9.930 |
-1.401 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.569 |
7.969 |
-1.400 |
C6H6 |
Benzene |
8.586 |
9.959 |
-1.374 |
CH3Cl |
Methyl chloride |
3.045 |
4.416 |
-1.371 |
C4H10O |
Methyl propyl ether |
7.516 |
8.860 |
-1.344 |
NH2CH2CH2CH3 |
1-Propanamine |
6.365 |
7.700 |
-1.335 |
CH2CHCHO |
Acrolein |
5.061 |
6.379 |
-1.318 |
CH3CCH |
propyne |
4.256 |
5.550 |
-1.294 |
C3H4N2 |
1H-Imidazole |
5.799 |
7.090 |
-1.291 |
HCl |
Hydrogen chloride |
1.264 |
2.515 |
-1.251 |
As4 |
Arsenic tetramer |
16.055 |
17.293 |
-1.238 |
SF6 |
Sulfur Hexafluoride |
3.263 |
4.490 |
-1.227 |
CF3CHF2 |
pentafluoroethane |
3.397 |
4.623 |
-1.227 |
O3 |
Ozone |
1.880 |
3.079 |
-1.200 |
C4H8O2 |
Ethyl acetate |
7.429 |
8.620 |
-1.191 |
CH2CHCHO |
Acrolein |
5.219 |
6.379 |
-1.160 |
CH2CO |
Ketene |
3.245 |
4.400 |
-1.155 |
CH3SH |
Methanethiol |
4.041 |
5.186 |
-1.145 |
AsH3 |
Arsine |
4.332 |
5.468 |
-1.136 |
N2H4 |
Hydrazine |
2.334 |
3.460 |
-1.127 |
C3H6O3 |
1,3,5-Trioxane |
5.910 |
7.020 |
-1.110 |
HCOOC2H5 |
Ethyl formate |
5.773 |
6.880 |
-1.107 |
CH2CHCH2CH3 |
1-Butene |
6.747 |
7.830 |
-1.083 |
SO2 |
Sulfur dioxide |
2.810 |
3.882 |
-1.072 |
C2H2 |
Acetylene |
2.418 |
3.487 |
-1.069 |
C2N2 |
Cyanogen |
3.956 |
5.015 |
-1.059 |
CH3OCH3 |
Dimethyl ether |
4.103 |
5.160 |
-1.057 |
CH3NO2 |
Methane, nitro- |
3.748 |
4.800 |
-1.051 |
CH3CH2CHO |
Propanal |
5.305 |
6.350 |
-1.045 |
SiH4 |
Silane |
3.735 |
4.777 |
-1.042 |
SO3 |
Sulfur trioxide |
3.270 |
4.297 |
-1.027 |
GeF4 |
Germanium tetrafluoride |
3.033 |
4.050 |
-1.016 |
CH3CH2OH |
Ethanol |
4.102 |
5.112 |
-1.011 |
CH3CH2CH2CH3 |
Butane |
7.009 |
8.020 |
-1.011 |
C2H5CN |
ethyl cyanide |
5.235 |
6.240 |
-1.005 |
NF3 |
Nitrogen trifluoride |
1.811 |
2.810 |
-0.998 |
CH2CHCH3 |
Propene |
5.014 |
5.990 |
-0.976 |
C3F6 |
hexafluoropropene |
4.869 |
5.838 |
-0.969 |
C2H4 |
Ethylene |
3.229 |
4.188 |
-0.959 |
CH3COCH3 |
Acetone |
5.313 |
6.270 |
-0.956 |
NO2 |
Nitrogen dioxide |
1.957 |
2.910 |
-0.953 |
C2H4O |
Ethylene oxide |
3.502 |
4.431 |
-0.929 |
C3H7OH |
1-Propanol |
5.743 |
6.670 |
-0.927 |
C3H6 |
Cyclopropane |
4.719 |
5.640 |
-0.921 |
PF5 |
Phosphorus pentafluoride |
2.730 |
3.650 |
-0.920 |
CHF3 |
Methane, trifluoro- |
1.889 |
2.801 |
-0.912 |
CH2F2 |
Methane, difluoro- |
1.884 |
2.761 |
-0.877 |
HCOOH |
Formic acid |
2.446 |
3.319 |
-0.873 |
N2O |
Nitrous oxide |
2.130 |
2.998 |
-0.868 |
PH3 |
Phosphine |
3.399 |
4.237 |
-0.837 |
HCOOH |
Formic acid |
2.483 |
3.319 |
-0.836 |
CH3OH |
Methyl alcohol |
2.389 |
3.210 |
-0.821 |
CH2CCH2 |
allene |
4.882 |
5.690 |
-0.808 |
CH3NH2 |
methyl amine |
2.959 |
3.754 |
-0.795 |
NH3 |
Ammonia |
1.310 |
2.103 |
-0.792 |
H2CO |
Formaldehyde |
1.986 |
2.770 |
-0.784 |
H2O |
Water |
0.778 |
1.501 |
-0.723 |
HCN |
Hydrogen cyanide |
1.873 |
2.593 |
-0.720 |
CH3CN |
Acetonitrile |
3.566 |
4.280 |
-0.713 |
CO2 |
Carbon dioxide |
1.857 |
2.507 |
-0.651 |
CH3F |
Methyl fluoride |
1.906 |
2.540 |
-0.634 |
O2 |
Oxygen diatomic |
0.975 |
1.562 |
-0.587 |
NO |
Nitric oxide |
1.112 |
1.698 |
-0.587 |
C3H8 |
Propane |
5.340 |
5.921 |
-0.582 |
C2H6 |
Ethane |
3.652 |
4.226 |
-0.574 |
CH3CHO |
Acetaldehyde |
3.712 |
4.278 |
-0.566 |
B2H6 |
Diborane |
4.606 |
5.115 |
-0.510 |
F2 |
Fluorine diatomic |
0.653 |
1.160 |
-0.507 |
CH4 |
Methane |
1.965 |
2.448 |
-0.483 |
HF |
Hydrogen fluoride |
0.360 |
0.800 |
-0.440 |
CO |
Carbon monoxide |
1.513 |
1.953 |
-0.440 |
N2 |
Nitrogen diatomic |
1.287 |
1.710 |
-0.423 |
GeH4 |
Germane |
4.439 |
4.770 |
-0.331 |
N2 |
Nitrogen diatomic |
2.111 |
1.710 |
0.401 |
CaO |
Calcium monoxide |
5.689 |
2.841 |
2.849 |
K |
Potassium atom |
55.246 |
43.400 |
11.846 |