species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.411 |
|
|
SiH3Cl |
chlorosilane |
4.263 |
9.113 |
-4.850 |
ClF3 |
Chlorine trifluoride |
2.801 |
7.483 |
-4.682 |
ClF3 |
Chlorine trifluoride |
3.284 |
7.483 |
-4.200 |
C10H8 |
naphthalene |
13.277 |
17.400 |
-4.123 |
CH2Br2 |
dibromomethane |
4.657 |
8.680 |
-4.024 |
C9H20 |
Nonane |
13.664 |
17.370 |
-3.706 |
BCl3 |
Borane, trichloro- |
5.187 |
8.700 |
-3.513 |
C6H5CHO |
benzaldehyde |
9.302 |
12.800 |
-3.499 |
Xe |
Xenon atom |
0.514 |
4.005 |
-3.491 |
CCl4 |
Carbon tetrachloride |
6.756 |
10.002 |
-3.247 |
Br2 |
Bromine diatomic |
3.222 |
6.431 |
-3.209 |
AsCl3 |
Arsenous trichloride |
8.276 |
11.370 |
-3.094 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.339 |
8.401 |
-3.062 |
CS2 |
Carbon disulfide |
5.698 |
8.749 |
-3.051 |
CHCl3 |
Chloroform |
5.272 |
8.129 |
-2.858 |
BrCN |
Cyanogen bromide |
2.980 |
5.824 |
-2.844 |
CH2Cl2 |
Methylene chloride |
3.896 |
6.659 |
-2.763 |
CF3Br |
Bromotrifluoromethane |
2.964 |
5.650 |
-2.686 |
C2H5Br |
Ethyl bromide |
4.599 |
7.280 |
-2.682 |
C6H6 |
Benzene |
7.336 |
9.959 |
-2.624 |
CH3Br |
methyl bromide |
2.987 |
5.610 |
-2.623 |
C4H5N |
Pyrrole |
5.382 |
7.940 |
-2.558 |
C5H10O |
3-Pentanone |
7.433 |
9.930 |
-2.497 |
HBr |
hydrogen bromide |
1.166 |
3.616 |
-2.450 |
H2Se |
Hydrogen selenide |
2.355 |
4.770 |
-2.415 |
N2O4 |
Dinitrogen tetroxide |
4.102 |
6.495 |
-2.393 |
CF2Cl2 |
difluorodichloromethane |
4.026 |
6.370 |
-2.344 |
C4H4O |
Furan |
4.886 |
7.230 |
-2.344 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.197 |
6.499 |
-2.302 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.215 |
6.499 |
-2.284 |
CH3SCH3 |
Dimethyl sulfide |
5.291 |
7.550 |
-2.259 |
C3H4N2 |
1H-Imidazole |
4.831 |
7.090 |
-2.258 |
NH2CH2CH2CH3 |
1-Propanamine |
5.459 |
7.700 |
-2.241 |
CH2ClCH2OH |
2-Chloroethanol |
4.657 |
6.880 |
-2.223 |
CH3CH2SH |
ethanethiol |
5.177 |
7.380 |
-2.203 |
C4H10O |
Methyl propyl ether |
6.664 |
8.860 |
-2.196 |
CH3CH2SH |
ethanethiol |
5.190 |
7.380 |
-2.189 |
Si2H6 |
disilane |
7.252 |
9.410 |
-2.158 |
C2H4S |
Thiirane |
4.795 |
6.910 |
-2.114 |
CH2CHCHO |
Acrolein |
4.285 |
6.379 |
-2.095 |
P |
Phosphorus atom |
1.559 |
3.630 |
-2.071 |
S |
Sulfur atom |
0.829 |
2.900 |
-2.071 |
C4H8O2 |
Ethyl acetate |
6.555 |
8.620 |
-2.065 |
CH2CHCH2CH3 |
1-Butene |
5.819 |
7.830 |
-2.011 |
CF3Cl |
Methane, chlorotrifluoro- |
2.644 |
4.650 |
-2.006 |
AsH3 |
Arsine |
3.493 |
5.468 |
-1.975 |
CH3CCH |
propyne |
3.575 |
5.550 |
-1.975 |
CH2CHCHO |
Acrolein |
4.430 |
6.379 |
-1.949 |
OCS |
Carbonyl sulfide |
3.185 |
5.090 |
-1.906 |
CH3CH2CH2CH3 |
Butane |
6.123 |
8.020 |
-1.897 |
C2H6O2S |
Dimethyl sulfone |
6.527 |
8.401 |
-1.873 |
CF3CHF2 |
pentafluoroethane |
2.785 |
4.623 |
-1.838 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.146 |
7.969 |
-1.823 |
GeF4 |
Germanium tetrafluoride |
2.238 |
4.050 |
-1.812 |
HCOOC2H5 |
Ethyl formate |
5.073 |
6.880 |
-1.807 |
C3F6 |
hexafluoropropene |
4.038 |
5.838 |
-1.800 |
CH3CH2CHO |
Propanal |
4.577 |
6.350 |
-1.773 |
C3H6O3 |
1,3,5-Trioxane |
5.250 |
7.020 |
-1.769 |
CH2CO |
Ketene |
2.664 |
4.400 |
-1.736 |
CH3Cl |
Methyl chloride |
2.683 |
4.416 |
-1.733 |
C2N2 |
Cyanogen |
3.307 |
5.015 |
-1.708 |
H2S |
Hydrogen sulfide |
1.928 |
3.631 |
-1.703 |
C2H5CN |
ethyl cyanide |
4.537 |
6.240 |
-1.703 |
CH2CHCH3 |
Propene |
4.296 |
5.990 |
-1.694 |
CH3COCH3 |
Acetone |
4.583 |
6.270 |
-1.687 |
N2H4 |
Hydrazine |
1.828 |
3.460 |
-1.632 |
C3H7OH |
1-Propanol |
5.045 |
6.670 |
-1.625 |
C2H2 |
Acetylene |
1.869 |
3.487 |
-1.617 |
HCl |
Hydrogen chloride |
0.934 |
2.515 |
-1.581 |
CH2CCH2 |
allene |
4.130 |
5.690 |
-1.560 |
CH3SH |
Methanethiol |
3.628 |
5.186 |
-1.558 |
C3H6 |
Cyclopropane |
4.095 |
5.640 |
-1.545 |
CH3NO2 |
Methane, nitro- |
3.264 |
4.800 |
-1.536 |
CH3OCH3 |
Dimethyl ether |
3.642 |
5.160 |
-1.518 |
CH3CH2OH |
Ethanol |
3.608 |
5.112 |
-1.504 |
SiH4 |
Silane |
3.280 |
4.777 |
-1.498 |
C2H4 |
Ethylene |
2.701 |
4.188 |
-1.486 |
O3 |
Ozone |
1.644 |
3.079 |
-1.435 |
NO2 |
Nitrogen dioxide |
1.607 |
2.910 |
-1.303 |
C2H4O |
Ethylene oxide |
3.130 |
4.431 |
-1.301 |
HCOOH |
Formic acid |
2.024 |
3.319 |
-1.295 |
SF6 |
Sulfur Hexafluoride |
3.199 |
4.490 |
-1.291 |
CHF3 |
Methane, trifluoro- |
1.512 |
2.801 |
-1.289 |
C3H8 |
Propane |
4.656 |
5.921 |
-1.265 |
GeH4 |
Germane |
3.505 |
4.770 |
-1.265 |
N2O |
Nitrous oxide |
1.741 |
2.998 |
-1.257 |
SO2 |
Sulfur dioxide |
2.626 |
3.882 |
-1.257 |
PH3 |
Phosphine |
2.985 |
4.237 |
-1.252 |
HCOOH |
Formic acid |
2.071 |
3.319 |
-1.249 |
CH3NH2 |
methyl amine |
2.510 |
3.754 |
-1.244 |
CH3CN |
Acetonitrile |
3.046 |
4.280 |
-1.234 |
PF5 |
Phosphorus pentafluoride |
2.420 |
3.650 |
-1.230 |
NH3 |
Ammonia |
0.910 |
2.103 |
-1.193 |
NF3 |
Nitrogen trifluoride |
1.647 |
2.810 |
-1.163 |
CH2F2 |
Methane, difluoro- |
1.608 |
2.761 |
-1.153 |
CH3OH |
Methyl alcohol |
2.108 |
3.210 |
-1.101 |
CH3CHO |
Acetaldehyde |
3.177 |
4.278 |
-1.101 |
HCN |
Hydrogen cyanide |
1.504 |
2.593 |
-1.090 |
H2CO |
Formaldehyde |
1.688 |
2.770 |
-1.082 |
B2H6 |
Diborane |
4.044 |
5.115 |
-1.071 |
As4 |
Arsenic tetramer |
16.242 |
17.293 |
-1.051 |
C2H6 |
Ethane |
3.194 |
4.226 |
-1.032 |
CO2 |
Carbon dioxide |
1.518 |
2.507 |
-0.990 |
N2 |
Nitrogen diatomic |
0.734 |
1.710 |
-0.976 |
H2O |
Water |
0.586 |
1.501 |
-0.915 |
SO3 |
Sulfur trioxide |
3.413 |
4.297 |
-0.884 |
CH3F |
Methyl fluoride |
1.683 |
2.540 |
-0.857 |
NO |
Nitric oxide |
0.875 |
1.698 |
-0.823 |
O2 |
Oxygen diatomic |
0.789 |
1.562 |
-0.773 |
CH4 |
Methane |
1.714 |
2.448 |
-0.734 |
CO |
Carbon monoxide |
1.241 |
1.953 |
-0.713 |
N2 |
Nitrogen diatomic |
1.019 |
1.710 |
-0.691 |
F2 |
Fluorine diatomic |
0.486 |
1.160 |
-0.675 |
HF |
Hydrogen fluoride |
0.244 |
0.800 |
-0.556 |
CaO |
Calcium monoxide |
17.370 |
2.841 |
14.529 |
K |
Potassium atom |
69.637 |
43.400 |
26.237 |