species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.865 |
|
|
SiH3Cl |
chlorosilane |
4.443 |
9.113 |
-4.670 |
ClF3 |
Chlorine trifluoride |
3.287 |
7.483 |
-4.197 |
CH2Br2 |
dibromomethane |
4.850 |
8.680 |
-3.830 |
ClF3 |
Chlorine trifluoride |
3.761 |
7.483 |
-3.722 |
C10H8 |
naphthalene |
14.075 |
17.400 |
-3.325 |
BCl3 |
Borane, trichloro- |
5.478 |
8.700 |
-3.222 |
C9H20 |
Nonane |
14.324 |
17.370 |
-3.046 |
Br2 |
Bromine diatomic |
3.397 |
6.431 |
-3.034 |
CCl4 |
Carbon tetrachloride |
6.982 |
10.002 |
-3.021 |
AsCl3 |
Arsenous trichloride |
8.462 |
11.370 |
-2.908 |
C6H5CHO |
benzaldehyde |
10.023 |
12.800 |
-2.777 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.660 |
8.401 |
-2.740 |
CS2 |
Carbon disulfide |
6.037 |
8.749 |
-2.712 |
CHCl3 |
Chloroform |
5.457 |
8.129 |
-2.673 |
CH2Cl2 |
Methylene chloride |
4.039 |
6.659 |
-2.620 |
BrCN |
Cyanogen bromide |
3.276 |
5.824 |
-2.548 |
CH3Br |
methyl bromide |
3.143 |
5.610 |
-2.467 |
C2H5Br |
Ethyl bromide |
4.858 |
7.280 |
-2.423 |
HBr |
hydrogen bromide |
1.218 |
3.616 |
-2.398 |
CF3Br |
Bromotrifluoromethane |
3.264 |
5.650 |
-2.386 |
H2Se |
Hydrogen selenide |
2.418 |
4.770 |
-2.353 |
CF2Cl2 |
difluorodichloromethane |
4.228 |
6.370 |
-2.142 |
C6H6 |
Benzene |
7.826 |
9.959 |
-2.133 |
C4H5N |
Pyrrole |
5.812 |
7.940 |
-2.128 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.405 |
6.499 |
-2.094 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.416 |
6.499 |
-2.083 |
Si2H6 |
disilane |
7.370 |
9.410 |
-2.040 |
C5H10O |
3-Pentanone |
7.896 |
9.930 |
-2.034 |
CH2ClCH2OH |
2-Chloroethanol |
4.873 |
6.880 |
-2.007 |
CH3SCH3 |
Dimethyl sulfide |
5.562 |
7.550 |
-1.988 |
S |
Sulfur atom |
0.919 |
2.900 |
-1.981 |
P |
Phosphorus atom |
1.673 |
3.630 |
-1.957 |
C4H4O |
Furan |
5.275 |
7.230 |
-1.955 |
NH2CH2CH2CH3 |
1-Propanamine |
5.764 |
7.700 |
-1.936 |
CH3CH2SH |
ethanethiol |
5.490 |
7.380 |
-1.890 |
CH3CH2SH |
ethanethiol |
5.491 |
7.380 |
-1.889 |
C2H4S |
Thiirane |
5.053 |
6.910 |
-1.857 |
C4H10O |
Methyl propyl ether |
7.008 |
8.860 |
-1.852 |
AsH3 |
Arsine |
3.635 |
5.468 |
-1.833 |
C3H4N2 |
1H-Imidazole |
5.267 |
7.090 |
-1.823 |
N2O4 |
Dinitrogen tetroxide |
4.732 |
6.495 |
-1.763 |
CF3Cl |
Methane, chlorotrifluoro- |
2.900 |
4.650 |
-1.750 |
CH3CCH |
propyne |
3.820 |
5.550 |
-1.730 |
CH2CHCHO |
Acrolein |
4.660 |
6.379 |
-1.719 |
CH2CHCH2CH3 |
1-Butene |
6.165 |
7.830 |
-1.665 |
C4H8O2 |
Ethyl acetate |
6.968 |
8.620 |
-1.652 |
CH3Cl |
Methyl chloride |
2.793 |
4.416 |
-1.623 |
CH3CH2CH2CH3 |
Butane |
6.450 |
8.020 |
-1.569 |
OCS |
Carbonyl sulfide |
3.535 |
5.090 |
-1.556 |
H2S |
Hydrogen sulfide |
2.078 |
3.631 |
-1.553 |
CH2CHCHO |
Acrolein |
4.833 |
6.379 |
-1.546 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.428 |
7.969 |
-1.542 |
N2H4 |
Hydrazine |
1.931 |
3.460 |
-1.529 |
HCl |
Hydrogen chloride |
1.009 |
2.515 |
-1.506 |
CF3CHF2 |
pentafluoroethane |
3.148 |
4.623 |
-1.475 |
CH3CH2CHO |
Propanal |
4.899 |
6.350 |
-1.450 |
CH2CO |
Ketene |
2.959 |
4.400 |
-1.440 |
HCOOC2H5 |
Ethyl formate |
5.441 |
6.880 |
-1.440 |
C2H2 |
Acetylene |
2.054 |
3.487 |
-1.433 |
CH2CHCH3 |
Propene |
4.563 |
5.990 |
-1.427 |
C3H6O3 |
1,3,5-Trioxane |
5.615 |
7.020 |
-1.404 |
SiH4 |
Silane |
3.393 |
4.777 |
-1.384 |
CH3COCH3 |
Acetone |
4.899 |
6.270 |
-1.371 |
C2H5CN |
ethyl cyanide |
4.873 |
6.240 |
-1.367 |
C3H7OH |
1-Propanol |
5.309 |
6.670 |
-1.361 |
CH3SH |
Methanethiol |
3.842 |
5.186 |
-1.345 |
GeF4 |
Germanium tetrafluoride |
2.706 |
4.050 |
-1.344 |
C2H6O2S |
Dimethyl sulfone |
7.081 |
8.401 |
-1.320 |
CH3CH2OH |
Ethanol |
3.796 |
5.112 |
-1.316 |
CH3OCH3 |
Dimethyl ether |
3.845 |
5.160 |
-1.315 |
C3H6 |
Cyclopropane |
4.333 |
5.640 |
-1.307 |
C2N2 |
Cyanogen |
3.720 |
5.015 |
-1.295 |
C2H4 |
Ethylene |
2.895 |
4.188 |
-1.293 |
CH2CCH2 |
allene |
4.417 |
5.690 |
-1.273 |
C3F6 |
hexafluoropropene |
4.570 |
5.838 |
-1.269 |
O3 |
Ozone |
1.846 |
3.079 |
-1.233 |
CH3NO2 |
Methane, nitro- |
3.571 |
4.800 |
-1.229 |
As4 |
Arsenic tetramer |
16.109 |
17.293 |
-1.184 |
NH3 |
Ammonia |
0.952 |
2.103 |
-1.151 |
PH3 |
Phosphine |
3.087 |
4.237 |
-1.150 |
GeH4 |
Germane |
3.648 |
4.770 |
-1.122 |
CH3NH2 |
methyl amine |
2.643 |
3.754 |
-1.110 |
C2H4O |
Ethylene oxide |
3.333 |
4.431 |
-1.098 |
CHF3 |
Methane, trifluoro- |
1.731 |
2.801 |
-1.069 |
HCOOH |
Formic acid |
2.277 |
3.319 |
-1.042 |
NO2 |
Nitrogen dioxide |
1.885 |
2.910 |
-1.025 |
CH2F2 |
Methane, difluoro- |
1.744 |
2.761 |
-1.017 |
C3H8 |
Propane |
4.905 |
5.921 |
-1.017 |
HCOOH |
Formic acid |
2.330 |
3.319 |
-0.990 |
CH3OH |
Methyl alcohol |
2.222 |
3.210 |
-0.988 |
CH3CN |
Acetonitrile |
3.311 |
4.280 |
-0.968 |
NF3 |
Nitrogen trifluoride |
1.853 |
2.810 |
-0.956 |
B2H6 |
Diborane |
4.165 |
5.115 |
-0.951 |
N2O |
Nitrous oxide |
2.057 |
2.998 |
-0.941 |
H2CO |
Formaldehyde |
1.845 |
2.770 |
-0.924 |
HCN |
Hydrogen cyanide |
1.687 |
2.593 |
-0.907 |
H2O |
Water |
0.638 |
1.501 |
-0.863 |
C2H6 |
Ethane |
3.364 |
4.226 |
-0.862 |
CH3CHO |
Acetaldehyde |
3.416 |
4.278 |
-0.862 |
SO2 |
Sulfur dioxide |
3.081 |
3.882 |
-0.801 |
CH3F |
Methyl fluoride |
1.773 |
2.540 |
-0.767 |
CO2 |
Carbon dioxide |
1.780 |
2.507 |
-0.727 |
NO |
Nitric oxide |
1.042 |
1.698 |
-0.656 |
O2 |
Oxygen diatomic |
0.921 |
1.562 |
-0.640 |
CH4 |
Methane |
1.810 |
2.448 |
-0.638 |
CO |
Carbon monoxide |
1.383 |
1.953 |
-0.570 |
F2 |
Fluorine diatomic |
0.598 |
1.160 |
-0.563 |
HF |
Hydrogen fluoride |
0.277 |
0.800 |
-0.523 |
PF5 |
Phosphorus pentafluoride |
3.134 |
3.650 |
-0.516 |
N2 |
Nitrogen diatomic |
1.209 |
1.710 |
-0.501 |
N2 |
Nitrogen diatomic |
1.304 |
1.710 |
-0.406 |
SF6 |
Sulfur Hexafluoride |
4.247 |
4.490 |
-0.243 |
SO3 |
Sulfur trioxide |
4.101 |
4.297 |
-0.197 |
CaO |
Calcium monoxide |
15.994 |
2.841 |
13.153 |
K |
Potassium atom |
59.571 |
43.400 |
16.171 |