species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.932 |
|
|
N2 |
Nitrogen diatomic |
-5.266 |
1.710 |
-6.977 |
SiH3Cl |
chlorosilane |
4.508 |
9.113 |
-4.606 |
C24H12 |
Coronene |
38.332 |
42.499 |
-4.167 |
ClF3 |
Chlorine trifluoride |
3.610 |
7.483 |
-3.873 |
CSe2 |
Carbon diselenide |
7.450 |
11.269 |
-3.820 |
CH2Br2 |
dibromomethane |
4.934 |
8.680 |
-3.746 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.255 |
15.610 |
-3.354 |
C10H8 |
naphthalene |
14.210 |
17.400 |
-3.189 |
C10H22 |
Decane |
15.913 |
19.100 |
-3.186 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.778 |
17.886 |
-3.108 |
BCl3 |
Borane, trichloro- |
5.619 |
8.700 |
-3.081 |
C9H20 |
Nonane |
14.312 |
17.370 |
-3.058 |
Br2 |
Bromine diatomic |
3.378 |
6.431 |
-3.053 |
CCl4 |
Carbon tetrachloride |
7.217 |
10.002 |
-2.785 |
HCCCl |
Chloroacetylene |
3.339 |
6.070 |
-2.730 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.044 |
13.729 |
-2.685 |
C6H5CHO |
benzaldehyde |
10.146 |
12.800 |
-2.655 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.791 |
8.401 |
-2.610 |
CS2 |
Carbon disulfide |
6.223 |
8.749 |
-2.526 |
CH2Cl2 |
Methylene chloride |
4.138 |
6.659 |
-2.521 |
BrCN |
Cyanogen bromide |
3.305 |
5.824 |
-2.519 |
AsCl3 |
Arsenous trichloride |
8.857 |
11.370 |
-2.513 |
CHCl3 |
Chloroform |
5.620 |
8.129 |
-2.510 |
CH3Br |
methyl bromide |
3.165 |
5.610 |
-2.445 |
HBr |
hydrogen bromide |
1.215 |
3.616 |
-2.401 |
C2H5Br |
Ethyl bromide |
4.882 |
7.280 |
-2.399 |
H2Se |
Hydrogen selenide |
2.399 |
4.770 |
-2.371 |
C6H12 |
hex-1-ene |
9.301 |
11.650 |
-2.349 |
CF3Br |
Bromotrifluoromethane |
3.333 |
5.650 |
-2.317 |
C6H6 |
Benzene |
7.852 |
9.959 |
-2.108 |
C4H5N |
Pyrrole |
5.836 |
7.940 |
-2.104 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.468 |
6.499 |
-2.031 |
C5H10O |
3-Pentanone |
7.904 |
9.930 |
-2.026 |
CF2Cl2 |
difluorodichloromethane |
4.351 |
6.370 |
-2.019 |
CHCCH2CH3 |
1-Butyne |
5.391 |
7.410 |
-2.019 |
Cl2 |
Chlorine diatomic |
2.615 |
4.610 |
-1.995 |
CH3CH2CH2CN |
Butanenitrile |
6.442 |
8.400 |
-1.958 |
Si2H6 |
disilane |
7.452 |
9.410 |
-1.957 |
CH3SCH3 |
Dimethyl sulfide |
5.613 |
7.550 |
-1.937 |
C4H4O |
Furan |
5.305 |
7.230 |
-1.925 |
CH2ClCH2OH |
2-Chloroethanol |
4.955 |
6.880 |
-1.925 |
NH2CH2CH2CH3 |
1-Propanamine |
5.781 |
7.700 |
-1.918 |
C4H2 |
Diacetylene |
4.909 |
6.811 |
-1.902 |
CH3CH2SH |
ethanethiol |
5.506 |
7.380 |
-1.874 |
P |
Phosphorus atom |
1.759 |
3.630 |
-1.871 |
AsH3 |
Arsine |
3.605 |
5.468 |
-1.863 |
CH3CH2SH |
ethanethiol |
5.522 |
7.380 |
-1.858 |
C4H10O |
Methyl propyl ether |
7.019 |
8.860 |
-1.841 |
C5H8O |
Cyclopentanone |
7.413 |
9.250 |
-1.837 |
C2H4S |
Thiirane |
5.076 |
6.910 |
-1.834 |
CH3CCH |
propyne |
3.772 |
5.550 |
-1.778 |
C3H4N2 |
1H-Imidazole |
5.319 |
7.090 |
-1.771 |
CH2CHCH2CH3 |
1-Butene |
6.117 |
7.830 |
-1.713 |
CH2CHCHO |
Acrolein |
4.668 |
6.379 |
-1.711 |
C4H10O |
1-Butanol |
6.886 |
8.570 |
-1.684 |
CF3Cl |
Methane, chlorotrifluoro- |
2.971 |
4.650 |
-1.679 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.399 |
8.049 |
-1.651 |
CH3CH2COOH |
Propanoic Acid |
5.331 |
6.960 |
-1.629 |
CH3CH2CH2CH3 |
Butane |
6.416 |
8.020 |
-1.604 |
CH3Cl |
Methyl chloride |
2.834 |
4.416 |
-1.582 |
C4H8O2 |
Ethyl acetate |
7.056 |
8.620 |
-1.564 |
CH2CHCHO |
Acrolein |
4.829 |
6.379 |
-1.550 |
H2S |
Hydrogen sulfide |
2.088 |
3.631 |
-1.543 |
HCl |
Hydrogen chloride |
1.016 |
2.515 |
-1.498 |
CH2CHCH3 |
Propene |
4.514 |
5.990 |
-1.475 |
C2H2 |
Acetylene |
2.016 |
3.487 |
-1.471 |
CH3CH2CHO |
Propanal |
4.895 |
6.350 |
-1.455 |
N2H4 |
Hydrazine |
2.008 |
3.460 |
-1.452 |
OCS |
Carbonyl sulfide |
3.661 |
5.090 |
-1.430 |
CF3CHF2 |
pentafluoroethane |
3.204 |
4.623 |
-1.420 |
SiH4 |
Silane |
3.367 |
4.777 |
-1.411 |
CH2CO |
Ketene |
3.004 |
4.400 |
-1.395 |
C2H5CN |
ethyl cyanide |
4.855 |
6.240 |
-1.385 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.596 |
7.969 |
-1.374 |
CH3COCH3 |
Acetone |
4.906 |
6.270 |
-1.364 |
HCOOC2H5 |
Ethyl formate |
5.519 |
6.880 |
-1.361 |
C3H7OH |
1-Propanol |
5.316 |
6.670 |
-1.354 |
C2H4 |
Ethylene |
2.853 |
4.188 |
-1.335 |
C3H6 |
Cyclopropane |
4.306 |
5.640 |
-1.334 |
CH3SH |
Methanethiol |
3.869 |
5.186 |
-1.317 |
C2N2 |
Cyanogen |
3.703 |
5.015 |
-1.312 |
CH3CH2OH |
Ethanol |
3.805 |
5.112 |
-1.308 |
CH2CCH2 |
allene |
4.385 |
5.690 |
-1.305 |
C3H6O3 |
1,3,5-Trioxane |
5.719 |
7.020 |
-1.300 |
CH3OCH3 |
Dimethyl ether |
3.860 |
5.160 |
-1.300 |
As4 |
Arsenic tetramer |
15.999 |
17.293 |
-1.294 |
GeF4 |
Germanium tetrafluoride |
2.765 |
4.050 |
-1.285 |
O3 |
Ozone |
1.801 |
3.079 |
-1.278 |
N2O4 |
Dinitrogen tetroxide |
5.274 |
6.495 |
-1.221 |
C3F6 |
hexafluoropropene |
4.643 |
5.838 |
-1.195 |
CH3NO2 |
Methane, nitro- |
3.632 |
4.800 |
-1.167 |
PH3 |
Phosphine |
3.090 |
4.237 |
-1.147 |
GeH4 |
Germane |
3.627 |
4.770 |
-1.144 |
NH3 |
Ammonia |
1.002 |
2.103 |
-1.101 |
SeF6 |
Selenium hexafluoride |
4.226 |
5.320 |
-1.094 |
CH3NH2 |
methyl amine |
2.669 |
3.754 |
-1.085 |
NO2 |
Nitrogen dioxide |
1.833 |
2.910 |
-1.077 |
C2H4O |
Ethylene oxide |
3.358 |
4.431 |
-1.072 |
C2H6O2S |
Dimethyl sulfone |
7.329 |
8.401 |
-1.071 |
C3H8 |
Propane |
4.870 |
5.921 |
-1.051 |
CHF3 |
Methane, trifluoro- |
1.762 |
2.801 |
-1.039 |
B2H6 |
Diborane |
4.090 |
5.115 |
-1.026 |
CH2F2 |
Methane, difluoro- |
1.757 |
2.761 |
-1.004 |
CH3CN |
Acetonitrile |
3.292 |
4.280 |
-0.987 |
HCOOH |
Formic acid |
2.346 |
3.319 |
-0.974 |
CH3OH |
Methyl alcohol |
2.238 |
3.210 |
-0.972 |
H2CO |
Formaldehyde |
1.850 |
2.770 |
-0.920 |
HCN |
Hydrogen cyanide |
1.676 |
2.593 |
-0.918 |
HCOOH |
Formic acid |
2.404 |
3.319 |
-0.915 |
C2H6 |
Ethane |
3.336 |
4.226 |
-0.890 |
NF3 |
Nitrogen trifluoride |
1.936 |
2.810 |
-0.874 |
N2O |
Nitrous oxide |
2.127 |
2.998 |
-0.871 |
CH3CHO |
Acetaldehyde |
3.420 |
4.278 |
-0.858 |
H2O |
Water |
0.661 |
1.501 |
-0.840 |
CH3F |
Methyl fluoride |
1.772 |
2.540 |
-0.767 |
SO2 |
Sulfur dioxide |
3.165 |
3.882 |
-0.718 |
CH4 |
Methane |
1.789 |
2.448 |
-0.659 |
O2 |
Oxygen diatomic |
0.904 |
1.562 |
-0.658 |
CO2 |
Carbon dioxide |
1.859 |
2.507 |
-0.649 |
NO |
Nitric oxide |
1.052 |
1.698 |
-0.646 |
F2 |
Fluorine diatomic |
0.597 |
1.160 |
-0.563 |
CO |
Carbon monoxide |
1.398 |
1.953 |
-0.555 |
HF |
Hydrogen fluoride |
0.286 |
0.800 |
-0.514 |
N2 |
Nitrogen diatomic |
1.204 |
1.710 |
-0.506 |
PF5 |
Phosphorus pentafluoride |
3.210 |
3.650 |
-0.440 |
Ne |
Neon atom |
0.035 |
0.381 |
-0.346 |
SF6 |
Sulfur Hexafluoride |
4.396 |
4.490 |
-0.094 |
SO3 |
Sulfur trioxide |
4.443 |
4.297 |
0.145 |
C10H8 |
Azulene |
15.841 |
15.520 |
0.321 |
K |
Potassium atom |
46.325 |
43.400 |
2.925 |
CaO |
Calcium monoxide |
10.210 |
2.841 |
7.369 |