species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
3.936 |
|
|
K |
Potassium atom |
5.041 |
43.400 |
-38.359 |
C9H20 |
Nonane |
7.463 |
17.370 |
-9.907 |
As4 |
Arsenic tetramer |
7.554 |
17.293 |
-9.739 |
C10H8 |
naphthalene |
9.437 |
17.400 |
-7.963 |
SiH3Cl |
chlorosilane |
1.990 |
9.113 |
-7.124 |
AsCl3 |
Arsenous trichloride |
4.535 |
11.370 |
-6.835 |
C6H5CHO |
benzaldehyde |
6.452 |
12.800 |
-6.349 |
CH2Br2 |
dibromomethane |
2.436 |
8.680 |
-6.244 |
CCl4 |
Carbon tetrachloride |
3.759 |
10.002 |
-6.243 |
Si2H6 |
disilane |
3.202 |
9.410 |
-6.208 |
BCl3 |
Borane, trichloro- |
2.723 |
8.700 |
-5.977 |
CS2 |
Carbon disulfide |
2.821 |
8.749 |
-5.928 |
C5H10O |
3-Pentanone |
4.307 |
9.930 |
-5.622 |
ClF3 |
Chlorine trifluoride |
2.010 |
7.483 |
-5.474 |
CHCl3 |
Chloroform |
2.858 |
8.129 |
-5.272 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
3.263 |
8.401 |
-5.138 |
C4H10O |
Methyl propyl ether |
3.773 |
8.860 |
-5.087 |
C6H6 |
Benzene |
4.938 |
9.959 |
-5.022 |
C2H5Br |
Ethyl bromide |
2.380 |
7.280 |
-4.901 |
CH3SCH3 |
Dimethyl sulfide |
2.655 |
7.550 |
-4.895 |
CH3CH2SH |
ethanethiol |
2.585 |
7.380 |
-4.795 |
CH3CH2SH |
ethanethiol |
2.600 |
7.380 |
-4.780 |
Br2 |
Bromine diatomic |
1.663 |
6.431 |
-4.769 |
CH3CH2CH2CH3 |
Butane |
3.254 |
8.020 |
-4.766 |
ClF3 |
Chlorine trifluoride |
2.726 |
7.483 |
-4.758 |
CH2Cl2 |
Methylene chloride |
2.042 |
6.659 |
-4.617 |
NH2CH2CH2CH3 |
1-Propanamine |
3.111 |
7.700 |
-4.588 |
C4H8O2 |
Ethyl acetate |
4.040 |
8.620 |
-4.580 |
CH2CHCH2CH3 |
1-Butene |
3.325 |
7.830 |
-4.505 |
C2H4S |
Thiirane |
2.412 |
6.910 |
-4.498 |
C4H5N |
Pyrrole |
3.570 |
7.940 |
-4.370 |
CH3SOCH3 |
Dimethyl sulfoxide |
3.743 |
7.969 |
-4.226 |
CH2ClCH2OH |
2-Chloroethanol |
2.674 |
6.880 |
-4.206 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.353 |
6.499 |
-4.146 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.380 |
6.499 |
-4.119 |
CH3Br |
methyl bromide |
1.500 |
5.610 |
-4.110 |
BrCN |
Cyanogen bromide |
1.756 |
5.824 |
-4.067 |
C4H4O |
Furan |
3.227 |
7.230 |
-4.003 |
AsH3 |
Arsine |
1.550 |
5.468 |
-3.918 |
CF2Cl2 |
difluorodichloromethane |
2.518 |
6.370 |
-3.853 |
C3H7OH |
1-Propanol |
2.856 |
6.670 |
-3.814 |
C3H4N2 |
1H-Imidazole |
3.279 |
7.090 |
-3.811 |
HCOOC2H5 |
Ethyl formate |
3.156 |
6.880 |
-3.725 |
CH3CH2CHO |
Propanal |
2.630 |
6.350 |
-3.719 |
C2H6O2S |
Dimethyl sulfone |
4.726 |
8.401 |
-3.674 |
H2Se |
Hydrogen selenide |
1.098 |
4.770 |
-3.672 |
CH2CHCHO |
Acrolein |
2.732 |
6.379 |
-3.647 |
CH3COCH3 |
Acetone |
2.650 |
6.270 |
-3.620 |
CF3Br |
Bromotrifluoromethane |
2.031 |
5.650 |
-3.620 |
C2H5CN |
ethyl cyanide |
2.660 |
6.240 |
-3.580 |
CH2CHCHO |
Acrolein |
2.838 |
6.379 |
-3.542 |
CH2CHCH3 |
Propene |
2.465 |
5.990 |
-3.525 |
C3H6O3 |
1,3,5-Trioxane |
3.498 |
7.020 |
-3.522 |
C3H8 |
Propane |
2.435 |
5.921 |
-3.486 |
CH3CCH |
propyne |
2.080 |
5.550 |
-3.470 |
CH3SH |
Methanethiol |
1.747 |
5.186 |
-3.440 |
C3H6 |
Cyclopropane |
2.260 |
5.640 |
-3.380 |
GeH4 |
Germane |
1.396 |
4.770 |
-3.374 |
OCS |
Carbonyl sulfide |
1.747 |
5.090 |
-3.343 |
SiH4 |
Silane |
1.449 |
4.777 |
-3.329 |
CH3OCH3 |
Dimethyl ether |
2.072 |
5.160 |
-3.088 |
HBr |
hydrogen bromide |
0.538 |
3.616 |
-3.078 |
CH3Cl |
Methyl chloride |
1.346 |
4.416 |
-3.070 |
CH2CCH2 |
allene |
2.627 |
5.690 |
-3.063 |
CH3CH2OH |
Ethanol |
2.051 |
5.112 |
-3.062 |
B2H6 |
Diborane |
2.063 |
5.115 |
-3.052 |
N2O4 |
Dinitrogen tetroxide |
3.461 |
6.495 |
-3.034 |
PH3 |
Phosphine |
1.354 |
4.237 |
-2.882 |
P |
Phosphorus atom |
0.801 |
3.630 |
-2.829 |
CF3Cl |
Methane, chlorotrifluoro- |
1.833 |
4.650 |
-2.817 |
C2N2 |
Cyanogen |
2.200 |
5.015 |
-2.815 |
H2S |
Hydrogen sulfide |
0.858 |
3.631 |
-2.772 |
CH2CO |
Ketene |
1.730 |
4.400 |
-2.670 |
C2H4 |
Ethylene |
1.557 |
4.188 |
-2.631 |
C2H4O |
Ethylene oxide |
1.818 |
4.431 |
-2.613 |
C2H6 |
Ethane |
1.624 |
4.226 |
-2.602 |
CH3NO2 |
Methane, nitro- |
2.227 |
4.800 |
-2.573 |
CH3CHO |
Acetaldehyde |
1.809 |
4.278 |
-2.469 |
CH3CN |
Acetonitrile |
1.813 |
4.280 |
-2.466 |
C3F6 |
hexafluoropropene |
3.380 |
5.838 |
-2.458 |
C2H2 |
Acetylene |
1.095 |
3.487 |
-2.392 |
CF3CHF2 |
pentafluoroethane |
2.251 |
4.623 |
-2.372 |
GeF4 |
Germanium tetrafluoride |
1.751 |
4.050 |
-2.298 |
SO2 |
Sulfur dioxide |
1.587 |
3.882 |
-2.295 |
CH3NH2 |
methyl amine |
1.468 |
3.754 |
-2.286 |
HCl |
Hydrogen chloride |
0.425 |
2.515 |
-2.090 |
N2H4 |
Hydrazine |
1.385 |
3.460 |
-2.075 |
O3 |
Ozone |
1.073 |
3.079 |
-2.007 |
CH3OH |
Methyl alcohol |
1.226 |
3.210 |
-1.983 |
HCOOH |
Formic acid |
1.382 |
3.319 |
-1.938 |
HCOOH |
Formic acid |
1.421 |
3.319 |
-1.899 |
SO3 |
Sulfur trioxide |
2.463 |
4.297 |
-1.834 |
H2CO |
Formaldehyde |
0.955 |
2.770 |
-1.815 |
N2O |
Nitrous oxide |
1.254 |
2.998 |
-1.744 |
NO2 |
Nitrogen dioxide |
1.190 |
2.910 |
-1.720 |
CH2F2 |
Methane, difluoro- |
1.060 |
2.761 |
-1.701 |
NF3 |
Nitrogen trifluoride |
1.111 |
2.810 |
-1.699 |
HCN |
Hydrogen cyanide |
0.901 |
2.593 |
-1.692 |
CHF3 |
Methane, trifluoro- |
1.129 |
2.801 |
-1.672 |
CH4 |
Methane |
0.826 |
2.448 |
-1.622 |
CH3F |
Methyl fluoride |
0.951 |
2.540 |
-1.589 |
PF5 |
Phosphorus pentafluoride |
2.066 |
3.650 |
-1.584 |
SF6 |
Sulfur Hexafluoride |
2.912 |
4.490 |
-1.578 |
CO2 |
Carbon dioxide |
1.035 |
2.507 |
-1.472 |
NH3 |
Ammonia |
0.657 |
2.103 |
-1.445 |
CO |
Carbon monoxide |
0.690 |
1.953 |
-1.263 |
NO |
Nitric oxide |
0.551 |
1.698 |
-1.147 |
O2 |
Oxygen diatomic |
0.471 |
1.562 |
-1.090 |
N2 |
Nitrogen diatomic |
0.622 |
1.710 |
-1.088 |
H2O |
Water |
0.421 |
1.501 |
-1.081 |
N2 |
Nitrogen diatomic |
0.633 |
1.710 |
-1.078 |
F2 |
Fluorine diatomic |
0.266 |
1.160 |
-0.894 |
HF |
Hydrogen fluoride |
0.177 |
0.800 |
-0.623 |
CaO |
Calcium monoxide |
8.646 |
2.841 |
5.805 |