species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.354 |
|
|
ClF3 |
Chlorine trifluoride |
3.339 |
7.483 |
-4.144 |
SiH3Cl |
chlorosilane |
5.063 |
9.113 |
-4.051 |
ClF3 |
Chlorine trifluoride |
3.875 |
7.483 |
-3.609 |
C10H8 |
naphthalene |
15.021 |
17.400 |
-2.379 |
C9H20 |
Nonane |
15.008 |
17.370 |
-2.363 |
C6H5CHO |
benzaldehyde |
10.743 |
12.800 |
-2.057 |
AsCl3 |
Arsenous trichloride |
9.363 |
11.370 |
-2.007 |
BCl3 |
Borane, trichloro- |
6.713 |
8.700 |
-1.987 |
As4 |
Arsenic tetramer |
15.345 |
17.293 |
-1.948 |
CS2 |
Carbon disulfide |
6.858 |
8.749 |
-1.890 |
C2H6O2S |
Dimethyl sulfone |
6.631 |
8.401 |
-1.770 |
CH2Cl2 |
Methylene chloride |
5.035 |
6.659 |
-1.624 |
Si2H6 |
disilane |
7.803 |
9.410 |
-1.607 |
C4H5N |
Pyrrole |
6.350 |
7.940 |
-1.589 |
CCl4 |
Carbon tetrachloride |
8.449 |
10.002 |
-1.554 |
CH3SCH3 |
Dimethyl sulfide |
5.998 |
7.550 |
-1.552 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.856 |
8.401 |
-1.545 |
C5H10O |
3-Pentanone |
8.387 |
9.930 |
-1.543 |
N2O4 |
Dinitrogen tetroxide |
4.968 |
6.495 |
-1.527 |
NH2CH2CH2CH3 |
1-Propanamine |
6.182 |
7.700 |
-1.517 |
C6H6 |
Benzene |
8.443 |
9.959 |
-1.517 |
C2H4S |
Thiirane |
5.439 |
6.910 |
-1.471 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.505 |
7.969 |
-1.464 |
C4H10O |
Methyl propyl ether |
7.397 |
8.860 |
-1.462 |
C4H4O |
Furan |
5.770 |
7.230 |
-1.460 |
CH3CH2SH |
ethanethiol |
5.936 |
7.380 |
-1.444 |
CH3CH2SH |
ethanethiol |
5.952 |
7.380 |
-1.428 |
CHCl3 |
Chloroform |
6.730 |
8.129 |
-1.399 |
C3H4N2 |
1H-Imidazole |
5.743 |
7.090 |
-1.347 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.153 |
6.499 |
-1.346 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.177 |
6.499 |
-1.323 |
CH3CCH |
propyne |
4.248 |
5.550 |
-1.302 |
CH2CHCHO |
Acrolein |
5.077 |
6.379 |
-1.302 |
CH2Br2 |
dibromomethane |
7.394 |
8.680 |
-1.286 |
CH2CHCH2CH3 |
1-Butene |
6.551 |
7.830 |
-1.279 |
CH2ClCH2OH |
2-Chloroethanol |
5.607 |
6.880 |
-1.273 |
CH3CH2CH2CH3 |
Butane |
6.759 |
8.020 |
-1.261 |
P |
Phosphorus atom |
2.424 |
3.630 |
-1.206 |
C4H8O2 |
Ethyl acetate |
7.423 |
8.620 |
-1.197 |
CH2CHCHO |
Acrolein |
5.221 |
6.379 |
-1.158 |
S |
Sulfur atom |
1.789 |
2.900 |
-1.111 |
CH2CO |
Ketene |
3.291 |
4.400 |
-1.108 |
CH3CH2CHO |
Propanal |
5.252 |
6.350 |
-1.097 |
BrCN |
Cyanogen bromide |
4.726 |
5.824 |
-1.097 |
CH2CHCH3 |
Propene |
4.894 |
5.990 |
-1.096 |
C3H6 |
Cyclopropane |
4.578 |
5.640 |
-1.062 |
C2H2 |
Acetylene |
2.427 |
3.487 |
-1.060 |
HCOOC2H5 |
Ethyl formate |
5.835 |
6.880 |
-1.046 |
H2S |
Hydrogen sulfide |
2.592 |
3.631 |
-1.039 |
SiH4 |
Silane |
3.740 |
4.777 |
-1.037 |
CH3COCH3 |
Acetone |
5.235 |
6.270 |
-1.035 |
N2H4 |
Hydrazine |
2.426 |
3.460 |
-1.034 |
C2H5Br |
Ethyl bromide |
6.251 |
7.280 |
-1.029 |
CH3OCH3 |
Dimethyl ether |
4.140 |
5.160 |
-1.019 |
CF2Cl2 |
difluorodichloromethane |
5.351 |
6.370 |
-1.019 |
C2H5CN |
ethyl cyanide |
5.224 |
6.240 |
-1.016 |
CH3CH2OH |
Ethanol |
4.103 |
5.112 |
-1.010 |
C2H4 |
Ethylene |
3.182 |
4.188 |
-1.006 |
CH3Cl |
Methyl chloride |
3.416 |
4.416 |
-1.000 |
OCS |
Carbonyl sulfide |
4.090 |
5.090 |
-1.000 |
CH3Br |
methyl bromide |
4.611 |
5.610 |
-0.999 |
C3H7OH |
1-Propanol |
5.671 |
6.670 |
-0.998 |
H2Se |
Hydrogen selenide |
3.798 |
4.770 |
-0.972 |
C3H6O3 |
1,3,5-Trioxane |
6.078 |
7.020 |
-0.941 |
O3 |
Ozone |
2.143 |
3.079 |
-0.936 |
C2N2 |
Cyanogen |
4.079 |
5.015 |
-0.936 |
AsH3 |
Arsine |
4.548 |
5.468 |
-0.920 |
CH3SH |
Methanethiol |
4.290 |
5.186 |
-0.897 |
CH3NO2 |
Methane, nitro- |
3.917 |
4.800 |
-0.882 |
C2H4O |
Ethylene oxide |
3.549 |
4.431 |
-0.882 |
CH2CCH2 |
allene |
4.819 |
5.690 |
-0.871 |
CF3Cl |
Methane, chlorotrifluoro- |
3.802 |
4.650 |
-0.848 |
SO2 |
Sulfur dioxide |
3.036 |
3.882 |
-0.847 |
SO3 |
Sulfur trioxide |
3.469 |
4.297 |
-0.829 |
HCl |
Hydrogen chloride |
1.715 |
2.515 |
-0.800 |
PH3 |
Phosphine |
3.448 |
4.237 |
-0.789 |
B2H6 |
Diborane |
4.341 |
5.115 |
-0.774 |
CH3NH2 |
methyl amine |
2.981 |
3.754 |
-0.772 |
C3H8 |
Propane |
5.150 |
5.921 |
-0.772 |
CF3Br |
Bromotrifluoromethane |
4.905 |
5.650 |
-0.746 |
NH3 |
Ammonia |
1.380 |
2.103 |
-0.723 |
HCOOH |
Formic acid |
2.597 |
3.319 |
-0.722 |
CH3OH |
Methyl alcohol |
2.496 |
3.210 |
-0.713 |
NO2 |
Nitrogen dioxide |
2.197 |
2.910 |
-0.713 |
HCOOH |
Formic acid |
2.641 |
3.319 |
-0.679 |
H2CO |
Formaldehyde |
2.099 |
2.770 |
-0.670 |
C2H6 |
Ethane |
3.557 |
4.226 |
-0.670 |
CF3CHF2 |
pentafluoroethane |
3.960 |
4.623 |
-0.664 |
CH3CN |
Acetonitrile |
3.617 |
4.280 |
-0.663 |
HCN |
Hydrogen cyanide |
1.936 |
2.593 |
-0.657 |
N2O |
Nitrous oxide |
2.349 |
2.998 |
-0.649 |
SF6 |
Sulfur Hexafluoride |
3.844 |
4.490 |
-0.646 |
HBr |
hydrogen bromide |
2.976 |
3.616 |
-0.640 |
Br2 |
Bromine diatomic |
5.800 |
6.431 |
-0.631 |
NF3 |
Nitrogen trifluoride |
2.224 |
2.810 |
-0.585 |
H2O |
Water |
0.918 |
1.501 |
-0.583 |
CH2F2 |
Methane, difluoro- |
2.181 |
2.761 |
-0.580 |
CH3CHO |
Acetaldehyde |
3.703 |
4.278 |
-0.575 |
GeF4 |
Germanium tetrafluoride |
3.497 |
4.050 |
-0.553 |
CHF3 |
Methane, trifluoro- |
2.268 |
2.801 |
-0.533 |
CH4 |
Methane |
1.971 |
2.448 |
-0.477 |
CH3F |
Methyl fluoride |
2.082 |
2.540 |
-0.457 |
CO2 |
Carbon dioxide |
2.063 |
2.507 |
-0.444 |
NO |
Nitric oxide |
1.291 |
1.698 |
-0.408 |
CO |
Carbon monoxide |
1.555 |
1.953 |
-0.398 |
O2 |
Oxygen diatomic |
1.197 |
1.562 |
-0.364 |
C3F6 |
hexafluoropropene |
5.491 |
5.838 |
-0.347 |
PF5 |
Phosphorus pentafluoride |
3.303 |
3.650 |
-0.347 |
N2 |
Nitrogen diatomic |
1.415 |
1.710 |
-0.295 |
HF |
Hydrogen fluoride |
0.562 |
0.800 |
-0.238 |
F2 |
Fluorine diatomic |
0.965 |
1.160 |
-0.195 |
H2+ |
Hydrogen cation |
0.305 |
0.469 |
-0.165 |
GeH4 |
Germane |
4.654 |
4.770 |
-0.116 |
N2 |
Nitrogen diatomic |
2.127 |
1.710 |
0.417 |
CaO |
Calcium monoxide |
12.008 |
2.841 |
9.167 |
K |
Potassium atom |
57.063 |
43.400 |
13.663 |