species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
3.961 |
|
|
C60 |
Buckminsterfullerene |
51.618 |
79.000 |
-27.382 |
C24H12 |
Coronene |
27.846 |
42.499 |
-14.653 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
6.109 |
17.886 |
-11.777 |
C10H22 |
Decane |
8.383 |
19.100 |
-10.717 |
C9H20 |
Nonane |
7.524 |
17.370 |
-9.846 |
As4 |
Arsenic tetramer |
7.829 |
17.293 |
-9.464 |
NO2 |
Nitrogen dioxide |
-6.518 |
2.910 |
-9.428 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
6.512 |
15.610 |
-9.098 |
C10H8 |
naphthalene |
9.478 |
17.400 |
-7.922 |
CSe2 |
Carbon diselenide |
4.122 |
11.269 |
-7.147 |
SiH3Cl |
chlorosilane |
1.990 |
9.113 |
-7.123 |
C6H4Cl2 |
1,3-dichlorobenzene |
6.883 |
13.729 |
-6.846 |
AsCl3 |
Arsenous trichloride |
4.617 |
11.370 |
-6.753 |
C6H12 |
hex-1-ene |
5.031 |
11.650 |
-6.620 |
C6H5CHO |
benzaldehyde |
6.463 |
12.800 |
-6.338 |
CH2Br2 |
dibromomethane |
2.459 |
8.680 |
-6.221 |
Si2H6 |
disilane |
3.222 |
9.410 |
-6.187 |
CCl4 |
Carbon tetrachloride |
3.826 |
10.002 |
-6.176 |
BCl3 |
Borane, trichloro- |
2.792 |
8.700 |
-5.907 |
CS2 |
Carbon disulfide |
2.922 |
8.749 |
-5.827 |
C5H10O |
3-Pentanone |
4.325 |
9.930 |
-5.605 |
ClF3 |
Chlorine trifluoride |
2.064 |
7.483 |
-5.419 |
CHCl3 |
Chloroform |
2.894 |
8.129 |
-5.236 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
2.823 |
8.000 |
-5.178 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
3.268 |
8.401 |
-5.133 |
C5H8O |
Cyclopentanone |
4.165 |
9.250 |
-5.085 |
C4H10O |
Methyl propyl ether |
3.782 |
8.860 |
-5.078 |
C6H6 |
Benzene |
4.952 |
9.959 |
-5.007 |
ClF3 |
Chlorine trifluoride |
2.522 |
7.483 |
-4.961 |
CH3CH2CH2CN |
Butanenitrile |
3.510 |
8.400 |
-4.890 |
C2H5Br |
Ethyl bromide |
2.393 |
7.280 |
-4.888 |
CH3SCH3 |
Dimethyl sulfide |
2.678 |
7.550 |
-4.872 |
C4H10O |
1-Butanol |
3.727 |
8.570 |
-4.842 |
CH3CH2SH |
ethanethiol |
2.605 |
7.380 |
-4.774 |
Br2 |
Bromine diatomic |
1.659 |
6.431 |
-4.772 |
CH3CH2SH |
ethanethiol |
2.623 |
7.380 |
-4.757 |
CH3CH2CH2CH3 |
Butane |
3.271 |
8.020 |
-4.749 |
CH2Cl2 |
Methylene chloride |
2.059 |
6.659 |
-4.600 |
NH2CH2CH2CH3 |
1-Propanamine |
3.115 |
7.700 |
-4.585 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
3.494 |
8.049 |
-4.556 |
C4H8O2 |
Ethyl acetate |
4.085 |
8.620 |
-4.535 |
CH2CHCH2CH3 |
1-Butene |
3.307 |
7.830 |
-4.523 |
CHCCH2CH3 |
1-Butyne |
2.914 |
7.410 |
-4.495 |
C2H4S |
Thiirane |
2.433 |
6.910 |
-4.476 |
C10H8 |
Azulene |
11.049 |
15.520 |
-4.471 |
C4H5N |
Pyrrole |
3.574 |
7.940 |
-4.365 |
HCCCl |
Chloroacetylene |
1.728 |
6.070 |
-4.341 |
CH2ClCH2OH |
2-Chloroethanol |
2.680 |
6.880 |
-4.200 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.365 |
6.499 |
-4.134 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.378 |
6.499 |
-4.122 |
CH3Br |
methyl bromide |
1.511 |
5.610 |
-4.099 |
BrCN |
Cyanogen bromide |
1.762 |
5.824 |
-4.062 |
CH3SOCH3 |
Dimethyl sulfoxide |
3.923 |
7.969 |
-4.046 |
C4H4O |
Furan |
3.230 |
7.230 |
-4.000 |
C4H2 |
Diacetylene |
2.878 |
6.811 |
-3.932 |
AsH3 |
Arsine |
1.575 |
5.468 |
-3.893 |
CH3CH2COOH |
Propanoic Acid |
3.089 |
6.960 |
-3.871 |
CF2Cl2 |
difluorodichloromethane |
2.558 |
6.370 |
-3.813 |
C3H4N2 |
1H-Imidazole |
3.285 |
7.090 |
-3.805 |
C3H7OH |
1-Propanol |
2.869 |
6.670 |
-3.801 |
CH3CH2CHO |
Propanal |
2.617 |
6.350 |
-3.733 |
HCOOC2H5 |
Ethyl formate |
3.183 |
6.880 |
-3.697 |
CH2CHCHO |
Acrolein |
2.694 |
6.379 |
-3.685 |
H2Se |
Hydrogen selenide |
1.100 |
4.770 |
-3.671 |
CH3COCH3 |
Acetone |
2.648 |
6.270 |
-3.622 |
CF3Br |
Bromotrifluoromethane |
2.047 |
5.650 |
-3.603 |
C2H5CN |
ethyl cyanide |
2.651 |
6.240 |
-3.589 |
CH2CHCHO |
Acrolein |
2.797 |
6.379 |
-3.583 |
CH2CHCH3 |
Propene |
2.446 |
5.990 |
-3.544 |
CH3CCH |
propyne |
2.048 |
5.550 |
-3.502 |
C3H6O3 |
1,3,5-Trioxane |
3.521 |
7.020 |
-3.498 |
C3H8 |
Propane |
2.442 |
5.921 |
-3.480 |
CH3SH |
Methanethiol |
1.762 |
5.186 |
-3.424 |
C3H6 |
Cyclopropane |
2.258 |
5.640 |
-3.382 |
C2H6O2S |
Dimethyl sulfone |
5.019 |
8.401 |
-3.382 |
GeH4 |
Germane |
1.396 |
4.770 |
-3.374 |
Cl2 |
Chlorine diatomic |
1.245 |
4.610 |
-3.365 |
SiH4 |
Silane |
1.438 |
4.777 |
-3.339 |
OCS |
Carbonyl sulfide |
1.815 |
5.090 |
-3.275 |
CH2CCH2 |
allene |
2.599 |
5.690 |
-3.091 |
CH3OCH3 |
Dimethyl ether |
2.078 |
5.160 |
-3.081 |
HBr |
hydrogen bromide |
0.537 |
3.616 |
-3.079 |
CH3Cl |
Methyl chloride |
1.358 |
4.416 |
-3.058 |
B2H6 |
Diborane |
2.058 |
5.115 |
-3.057 |
CH3CH2OH |
Ethanol |
2.057 |
5.112 |
-3.055 |
PH3 |
Phosphine |
1.354 |
4.237 |
-2.883 |
C2N2 |
Cyanogen |
2.168 |
5.015 |
-2.847 |
CF3Cl |
Methane, chlorotrifluoro- |
1.855 |
4.650 |
-2.795 |
H2S |
Hydrogen sulfide |
0.864 |
3.631 |
-2.767 |
C2H4 |
Ethylene |
1.541 |
4.188 |
-2.646 |
CH2CO |
Ketene |
1.754 |
4.400 |
-2.645 |
C2H4O |
Ethylene oxide |
1.822 |
4.431 |
-2.609 |
C2H6 |
Ethane |
1.632 |
4.226 |
-2.594 |
CH3NO2 |
Methane, nitro- |
2.227 |
4.800 |
-2.573 |
C3F6 |
hexafluoropropene |
3.353 |
5.838 |
-2.485 |
CH3CN |
Acetonitrile |
1.802 |
4.280 |
-2.477 |
CH3CHO |
Acetaldehyde |
1.805 |
4.278 |
-2.473 |
C2H2 |
Acetylene |
1.075 |
3.487 |
-2.412 |
SO2 |
Sulfur dioxide |
1.493 |
3.882 |
-2.389 |
CF3CHF2 |
pentafluoroethane |
2.245 |
4.623 |
-2.378 |
CHONH2 |
formamide |
1.706 |
4.080 |
-2.373 |
CHONH2 |
formamide |
1.727 |
4.080 |
-2.352 |
GeF4 |
Germanium tetrafluoride |
1.735 |
4.050 |
-2.315 |
CH3NH2 |
methyl amine |
1.470 |
3.754 |
-2.283 |
SeF6 |
Selenium hexafluoride |
3.038 |
5.320 |
-2.282 |
HCl |
Hydrogen chloride |
0.429 |
2.515 |
-2.085 |
N2H4 |
Hydrazine |
1.381 |
3.460 |
-2.080 |
O3 |
Ozone |
1.020 |
3.079 |
-2.060 |
CH3OH |
Methyl alcohol |
1.232 |
3.210 |
-1.978 |
HCOOH |
Formic acid |
1.406 |
3.319 |
-1.913 |
HCOOH |
Formic acid |
1.446 |
3.319 |
-1.873 |
H2CO |
Formaldehyde |
0.951 |
2.770 |
-1.819 |
CH2F2 |
Methane, difluoro- |
1.054 |
2.761 |
-1.707 |
NF3 |
Nitrogen trifluoride |
1.109 |
2.810 |
-1.701 |
HCN |
Hydrogen cyanide |
0.898 |
2.593 |
-1.695 |
N2O |
Nitrous oxide |
1.305 |
2.998 |
-1.693 |
CHF3 |
Methane, trifluoro- |
1.124 |
2.801 |
-1.676 |
SO3 |
Sulfur trioxide |
2.641 |
4.297 |
-1.656 |
CH4 |
Methane |
0.829 |
2.448 |
-1.619 |
PF5 |
Phosphorus pentafluoride |
2.051 |
3.650 |
-1.598 |
CH3F |
Methyl fluoride |
0.950 |
2.540 |
-1.590 |
SF6 |
Sulfur Hexafluoride |
2.949 |
4.490 |
-1.541 |
NH3 |
Ammonia |
0.657 |
2.103 |
-1.446 |
CO2 |
Carbon dioxide |
1.080 |
2.507 |
-1.427 |
CO |
Carbon monoxide |
0.704 |
1.953 |
-1.249 |
NO |
Nitric oxide |
0.525 |
1.698 |
-1.173 |
O2 |
Oxygen diatomic |
0.466 |
1.562 |
-1.096 |
H2O |
Water |
0.422 |
1.501 |
-1.079 |
N2 |
Nitrogen diatomic |
0.638 |
1.710 |
-1.072 |
F2 |
Fluorine diatomic |
0.271 |
1.160 |
-0.889 |
N2 |
Nitrogen diatomic |
0.885 |
1.710 |
-0.825 |
HF |
Hydrogen fluoride |
0.179 |
0.800 |
-0.621 |
CaO |
Calcium monoxide |
5.917 |
2.841 |
3.076 |