species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.483 |
|
|
C60 |
Buckminsterfullerene |
64.911 |
79.000 |
-14.089 |
N2 |
Nitrogen diatomic |
-8.442 |
1.710 |
-10.152 |
C24H12 |
Coronene |
36.555 |
42.499 |
-5.944 |
SiH3Cl |
chlorosilane |
4.305 |
9.113 |
-4.809 |
ClF3 |
Chlorine trifluoride |
2.949 |
7.483 |
-4.534 |
ClF3 |
Chlorine trifluoride |
3.213 |
7.483 |
-4.271 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.791 |
17.886 |
-4.095 |
CSe2 |
Carbon diselenide |
7.281 |
11.269 |
-3.988 |
C10H8 |
naphthalene |
13.412 |
17.400 |
-3.988 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
11.639 |
15.610 |
-3.970 |
CH2Br2 |
dibromomethane |
4.725 |
8.680 |
-3.955 |
C10H22 |
Decane |
15.249 |
19.100 |
-3.851 |
C9H20 |
Nonane |
13.706 |
17.370 |
-3.664 |
C6H5CHO |
benzaldehyde |
9.395 |
12.800 |
-3.405 |
BCl3 |
Borane, trichloro- |
5.317 |
8.700 |
-3.383 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.435 |
13.729 |
-3.295 |
Br2 |
Bromine diatomic |
3.201 |
6.431 |
-3.230 |
CCl4 |
Carbon tetrachloride |
6.984 |
10.002 |
-3.019 |
HCCCl |
Chloroacetylene |
3.086 |
6.070 |
-2.983 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.448 |
8.401 |
-2.953 |
CS2 |
Carbon disulfide |
5.841 |
8.749 |
-2.908 |
BrCN |
Cyanogen bromide |
3.003 |
5.824 |
-2.821 |
C6H12 |
hex-1-ene |
8.843 |
11.650 |
-2.808 |
CHCl3 |
Chloroform |
5.429 |
8.129 |
-2.701 |
AsCl3 |
Arsenous trichloride |
8.670 |
11.370 |
-2.700 |
CH2Cl2 |
Methylene chloride |
3.988 |
6.659 |
-2.672 |
C2H5Br |
Ethyl bromide |
4.614 |
7.280 |
-2.667 |
CF3Br |
Bromotrifluoromethane |
3.019 |
5.650 |
-2.632 |
CH3Br |
methyl bromide |
3.001 |
5.610 |
-2.609 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.393 |
8.000 |
-2.607 |
C6H6 |
Benzene |
7.362 |
9.959 |
-2.597 |
C4H5N |
Pyrrole |
5.413 |
7.940 |
-2.526 |
C5H10O |
3-Pentanone |
7.455 |
9.930 |
-2.475 |
HBr |
hydrogen bromide |
1.158 |
3.616 |
-2.458 |
H2Se |
Hydrogen selenide |
2.327 |
4.770 |
-2.443 |
CH3CH2CH2CN |
Butanenitrile |
6.041 |
8.400 |
-2.359 |
CHCCH2CH3 |
1-Butyne |
5.076 |
7.410 |
-2.334 |
C4H4O |
Furan |
4.915 |
7.230 |
-2.315 |
C4H2 |
Diacetylene |
4.543 |
6.811 |
-2.267 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.243 |
6.499 |
-2.256 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.257 |
6.499 |
-2.242 |
C5H8O |
Cyclopentanone |
7.020 |
9.250 |
-2.229 |
NH2CH2CH2CH3 |
1-Propanamine |
5.482 |
7.700 |
-2.217 |
CH3SCH3 |
Dimethyl sulfide |
5.335 |
7.550 |
-2.216 |
C3H4N2 |
1H-Imidazole |
4.883 |
7.090 |
-2.207 |
CF2Cl2 |
difluorodichloromethane |
4.168 |
6.370 |
-2.203 |
C4H10O |
Methyl propyl ether |
6.677 |
8.860 |
-2.183 |
CH3CH2SH |
ethanethiol |
5.197 |
7.380 |
-2.183 |
CH3CH2SH |
ethanethiol |
5.200 |
7.380 |
-2.180 |
Si2H6 |
disilane |
7.258 |
9.410 |
-2.151 |
CH2ClCH2OH |
2-Chloroethanol |
4.733 |
6.880 |
-2.147 |
CH2CHCHO |
Acrolein |
4.280 |
6.379 |
-2.099 |
C2H4S |
Thiirane |
4.815 |
6.910 |
-2.095 |
Cl2 |
Chlorine diatomic |
2.527 |
4.610 |
-2.083 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
5.989 |
8.049 |
-2.061 |
CH2CHCH2CH3 |
1-Butene |
5.783 |
7.830 |
-2.048 |
SeF6 |
Selenium hexafluoride |
3.299 |
5.320 |
-2.021 |
CH3CCH |
propyne |
3.529 |
5.550 |
-2.021 |
P |
Phosphorus atom |
1.614 |
3.630 |
-2.016 |
AsH3 |
Arsine |
3.453 |
5.468 |
-2.015 |
CH3CH2COOH |
Propanoic Acid |
4.951 |
6.960 |
-2.009 |
C4H10O |
1-Butanol |
6.564 |
8.570 |
-2.005 |
NO2 |
Nitrogen dioxide |
0.917 |
2.910 |
-1.994 |
C4H8O2 |
Ethyl acetate |
6.626 |
8.620 |
-1.993 |
CH2CHCHO |
Acrolein |
4.419 |
6.379 |
-1.960 |
CF3Cl |
Methane, chlorotrifluoro- |
2.718 |
4.650 |
-1.932 |
CH3CH2CH2CH3 |
Butane |
6.106 |
8.020 |
-1.914 |
CF3CHF2 |
pentafluoroethane |
2.819 |
4.623 |
-1.804 |
OCS |
Carbonyl sulfide |
3.289 |
5.090 |
-1.802 |
CH3CH2CHO |
Propanal |
4.572 |
6.350 |
-1.778 |
C3F6 |
hexafluoropropene |
4.081 |
5.838 |
-1.757 |
GeF4 |
Germanium tetrafluoride |
2.304 |
4.050 |
-1.746 |
HCOOC2H5 |
Ethyl formate |
5.136 |
6.880 |
-1.744 |
CH2CHCH3 |
Propene |
4.253 |
5.990 |
-1.737 |
C2N2 |
Cyanogen |
3.289 |
5.015 |
-1.726 |
C2H5CN |
ethyl cyanide |
4.524 |
6.240 |
-1.716 |
H2S |
Hydrogen sulfide |
1.928 |
3.631 |
-1.702 |
CH3Cl |
Methyl chloride |
2.720 |
4.416 |
-1.696 |
CH2CO |
Ketene |
2.704 |
4.400 |
-1.696 |
C3H6O3 |
1,3,5-Trioxane |
5.333 |
7.020 |
-1.687 |
CH3COCH3 |
Acetone |
4.590 |
6.270 |
-1.680 |
C2H2 |
Acetylene |
1.837 |
3.487 |
-1.649 |
C2H6O2S |
Dimethyl sulfone |
6.769 |
8.401 |
-1.631 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.346 |
7.969 |
-1.623 |
C3H7OH |
1-Propanol |
5.054 |
6.670 |
-1.615 |
CH2CCH2 |
allene |
4.102 |
5.690 |
-1.588 |
HCl |
Hydrogen chloride |
0.937 |
2.515 |
-1.578 |
C3H6 |
Cyclopropane |
4.076 |
5.640 |
-1.564 |
SiH4 |
Silane |
3.235 |
4.777 |
-1.543 |
CHONH2 |
formamide |
2.538 |
4.080 |
-1.542 |
CHONH2 |
formamide |
2.538 |
4.080 |
-1.542 |
CH3SH |
Methanethiol |
3.648 |
5.186 |
-1.538 |
N2H4 |
Hydrazine |
1.922 |
3.460 |
-1.538 |
C2H4 |
Ethylene |
2.665 |
4.188 |
-1.522 |
CH3OCH3 |
Dimethyl ether |
3.647 |
5.160 |
-1.513 |
O3 |
Ozone |
1.578 |
3.079 |
-1.501 |
CH3CH2OH |
Ethanol |
3.616 |
5.112 |
-1.496 |
CH3NO2 |
Methane, nitro- |
3.331 |
4.800 |
-1.469 |
GeH4 |
Germane |
3.471 |
4.770 |
-1.299 |
As4 |
Arsenic tetramer |
15.998 |
17.293 |
-1.295 |
C3H8 |
Propane |
4.627 |
5.921 |
-1.294 |
C2H4O |
Ethylene oxide |
3.145 |
4.431 |
-1.286 |
PH3 |
Phosphine |
2.962 |
4.237 |
-1.274 |
CHF3 |
Methane, trifluoro- |
1.530 |
2.801 |
-1.271 |
CH3CN |
Acetonitrile |
3.030 |
4.280 |
-1.249 |
SF6 |
Sulfur Hexafluoride |
3.255 |
4.490 |
-1.235 |
HCOOH |
Formic acid |
2.089 |
3.319 |
-1.231 |
CH3NH2 |
methyl amine |
2.532 |
3.754 |
-1.222 |
SO2 |
Sulfur dioxide |
2.669 |
3.882 |
-1.214 |
PF5 |
Phosphorus pentafluoride |
2.445 |
3.650 |
-1.205 |
N2O |
Nitrous oxide |
1.812 |
2.998 |
-1.185 |
HCOOH |
Formic acid |
2.140 |
3.319 |
-1.179 |
B2H6 |
Diborane |
3.948 |
5.115 |
-1.168 |
CH2F2 |
Methane, difluoro- |
1.611 |
2.761 |
-1.150 |
NH3 |
Ammonia |
0.963 |
2.103 |
-1.140 |
NF3 |
Nitrogen trifluoride |
1.697 |
2.810 |
-1.112 |
CH3CHO |
Acetaldehyde |
3.176 |
4.278 |
-1.102 |
HCN |
Hydrogen cyanide |
1.497 |
2.593 |
-1.096 |
CH3OH |
Methyl alcohol |
2.120 |
3.210 |
-1.089 |
H2CO |
Formaldehyde |
1.685 |
2.770 |
-1.084 |
C2H6 |
Ethane |
3.170 |
4.226 |
-1.057 |
CO2 |
Carbon dioxide |
1.584 |
2.507 |
-0.923 |
H2O |
Water |
0.617 |
1.501 |
-0.884 |
CH3F |
Methyl fluoride |
1.674 |
2.540 |
-0.866 |
NO |
Nitric oxide |
0.890 |
1.698 |
-0.809 |
O2 |
Oxygen diatomic |
0.765 |
1.562 |
-0.797 |
CH4 |
Methane |
1.695 |
2.448 |
-0.753 |
CO |
Carbon monoxide |
1.255 |
1.953 |
-0.698 |
N2 |
Nitrogen diatomic |
1.021 |
1.710 |
-0.689 |
F2 |
Fluorine diatomic |
0.486 |
1.160 |
-0.675 |
SO3 |
Sulfur trioxide |
3.689 |
4.297 |
-0.609 |
HF |
Hydrogen fluoride |
0.256 |
0.800 |
-0.544 |
C10H8 |
Azulene |
14.992 |
15.520 |
-0.528 |
CaO |
Calcium monoxide |
5.804 |
2.841 |
2.964 |
K |
Potassium atom |
48.111 |
43.400 |
4.711 |