species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.483 |
|
|
N2 |
Nitrogen diatomic |
-8.458 |
1.710 |
-10.168 |
C24H12 |
Coronene |
36.549 |
42.499 |
-5.950 |
SiH3Cl |
chlorosilane |
4.306 |
9.113 |
-4.808 |
ClF3 |
Chlorine trifluoride |
3.212 |
7.483 |
-4.271 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.793 |
17.886 |
-4.093 |
C10H8 |
naphthalene |
13.409 |
17.400 |
-3.991 |
CSe2 |
Carbon diselenide |
7.281 |
11.269 |
-3.988 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
11.640 |
15.610 |
-3.970 |
CH2Br2 |
dibromomethane |
4.725 |
8.680 |
-3.955 |
C10H22 |
Decane |
15.246 |
19.100 |
-3.854 |
C9H20 |
Nonane |
13.703 |
17.370 |
-3.667 |
C6H5CHO |
benzaldehyde |
9.394 |
12.800 |
-3.406 |
BCl3 |
Borane, trichloro- |
5.319 |
8.700 |
-3.381 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.434 |
13.729 |
-3.295 |
Br2 |
Bromine diatomic |
3.201 |
6.431 |
-3.230 |
CCl4 |
Carbon tetrachloride |
6.984 |
10.002 |
-3.018 |
HCCCl |
Chloroacetylene |
3.086 |
6.070 |
-2.983 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.448 |
8.401 |
-2.953 |
CS2 |
Carbon disulfide |
5.842 |
8.749 |
-2.906 |
BrCN |
Cyanogen bromide |
3.003 |
5.824 |
-2.821 |
C6H12 |
hex-1-ene |
8.841 |
11.650 |
-2.809 |
CHCl3 |
Chloroform |
5.429 |
8.129 |
-2.700 |
AsCl3 |
Arsenous trichloride |
8.671 |
11.370 |
-2.699 |
CH2Cl2 |
Methylene chloride |
3.988 |
6.659 |
-2.671 |
C2H5Br |
Ethyl bromide |
4.613 |
7.280 |
-2.668 |
CF3Br |
Bromotrifluoromethane |
3.022 |
5.650 |
-2.628 |
CH3Br |
methyl bromide |
2.999 |
5.610 |
-2.611 |
C6H6 |
Benzene |
7.361 |
9.959 |
-2.598 |
C4H5N |
Pyrrole |
5.413 |
7.940 |
-2.527 |
C5H10O |
3-Pentanone |
7.454 |
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 |
5.075 |
7.410 |
-2.335 |
C4H4O |
Furan |
4.914 |
7.230 |
-2.316 |
C4H2 |
Diacetylene |
4.544 |
6.811 |
-2.267 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.243 |
6.499 |
-2.257 |
C5H8O |
Cyclopentanone |
7.019 |
9.250 |
-2.230 |
NH2CH2CH2CH3 |
1-Propanamine |
5.481 |
7.700 |
-2.218 |
CH3SCH3 |
Dimethyl sulfide |
5.334 |
7.550 |
-2.216 |
C3H4N2 |
1H-Imidazole |
4.882 |
7.090 |
-2.208 |
CF2Cl2 |
difluorodichloromethane |
4.168 |
6.370 |
-2.202 |
C4H10O |
Methyl propyl ether |
6.676 |
8.860 |
-2.184 |
CH3CH2SH |
ethanethiol |
5.197 |
7.380 |
-2.183 |
CH3CH2SH |
ethanethiol |
5.200 |
7.380 |
-2.180 |
C5H10 |
Cyclopentane |
7.021 |
9.170 |
-2.148 |
CH2ClCH2OH |
2-Chloroethanol |
4.733 |
6.880 |
-2.147 |
Si2H6 |
disilane |
7.266 |
9.410 |
-2.144 |
CH2CHCHO |
Acrolein |
4.280 |
6.379 |
-2.099 |
C2H4S |
Thiirane |
4.816 |
6.910 |
-2.094 |
Cl2 |
Chlorine diatomic |
2.527 |
4.610 |
-2.083 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
5.988 |
8.049 |
-2.061 |
CH2CHCH2CH3 |
1-Butene |
5.782 |
7.830 |
-2.048 |
SeF6 |
Selenium hexafluoride |
3.297 |
5.320 |
-2.023 |
CH3CCH |
propyne |
3.528 |
5.550 |
-2.022 |
P |
Phosphorus atom |
1.614 |
3.630 |
-2.016 |
AsH3 |
Arsine |
3.452 |
5.468 |
-2.016 |
CH3CH2COOH |
Propanoic Acid |
4.950 |
6.960 |
-2.010 |
C4H10O |
1-Butanol |
6.563 |
8.570 |
-2.006 |
C4H8O2 |
Ethyl acetate |
6.625 |
8.620 |
-1.994 |
NO2 |
Nitrogen dioxide |
0.919 |
2.910 |
-1.991 |
N2O4 |
Dinitrogen tetroxide |
4.510 |
6.495 |
-1.985 |
CH2CHCHO |
Acrolein |
4.419 |
6.379 |
-1.960 |
CH3CH(CH3)CH3 |
Isobutane |
6.058 |
8.009 |
-1.951 |
CF3Cl |
Methane, chlorotrifluoro- |
2.718 |
4.650 |
-1.932 |
CH3CH2CH2CH3 |
Butane |
6.105 |
8.020 |
-1.915 |
CF3CHF2 |
pentafluoroethane |
2.819 |
4.623 |
-1.805 |
OCS |
Carbonyl sulfide |
3.289 |
5.090 |
-1.801 |
CH3CH2CHO |
Propanal |
4.571 |
6.350 |
-1.778 |
C3F6 |
hexafluoropropene |
4.081 |
5.838 |
-1.757 |
GeF4 |
Germanium tetrafluoride |
2.303 |
4.050 |
-1.747 |
HCOOC2H5 |
Ethyl formate |
5.135 |
6.880 |
-1.745 |
CH2CHCH3 |
Propene |
4.253 |
5.990 |
-1.737 |
C2N2 |
Cyanogen |
3.288 |
5.015 |
-1.726 |
C2H5CN |
ethyl cyanide |
4.524 |
6.240 |
-1.716 |
H2S |
Hydrogen sulfide |
1.929 |
3.631 |
-1.702 |
CH3Cl |
Methyl chloride |
2.720 |
4.416 |
-1.696 |
CH2CO |
Ketene |
2.703 |
4.400 |
-1.696 |
C3H6O3 |
1,3,5-Trioxane |
5.332 |
7.020 |
-1.688 |
CH3COCH3 |
Acetone |
4.589 |
6.270 |
-1.681 |
C2H2 |
Acetylene |
1.837 |
3.487 |
-1.650 |
C2H6O2S |
Dimethyl sulfone |
6.773 |
8.401 |
-1.627 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.345 |
7.969 |
-1.624 |
C3H7OH |
1-Propanol |
5.054 |
6.670 |
-1.616 |
CH2CCH2 |
allene |
4.101 |
5.690 |
-1.589 |
HCl |
Hydrogen chloride |
0.937 |
2.515 |
-1.578 |
C3H6 |
Cyclopropane |
4.076 |
5.640 |
-1.564 |
SiH4 |
Silane |
3.235 |
4.777 |
-1.542 |
CHONH2 |
formamide |
2.538 |
4.080 |
-1.542 |
N2H4 |
Hydrazine |
1.922 |
3.460 |
-1.538 |
CH3SH |
Methanethiol |
3.648 |
5.186 |
-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 |
-1.497 |
CH3NO2 |
Methane, nitro- |
3.331 |
4.800 |
-1.469 |
GeH4 |
Germane |
3.471 |
4.770 |
-1.299 |
C3H8 |
Propane |
4.626 |
5.921 |
-1.295 |
As4 |
Arsenic tetramer |
15.999 |
17.293 |
-1.294 |
C2H4O |
Ethylene oxide |
3.144 |
4.431 |
-1.287 |
PH3 |
Phosphine |
2.963 |
4.237 |
-1.273 |
CHF3 |
Methane, trifluoro- |
1.530 |
2.801 |
-1.271 |
CH3CN |
Acetonitrile |
3.030 |
4.280 |
-1.249 |
SF6 |
Sulfur Hexafluoride |
3.258 |
4.490 |
-1.232 |
HCOOH |
Formic acid |
2.088 |
3.319 |
-1.231 |
CH3NH2 |
methyl amine |
2.531 |
3.754 |
-1.222 |
SO2 |
Sulfur dioxide |
2.669 |
3.882 |
-1.214 |
PF5 |
Phosphorus pentafluoride |
2.444 |
3.650 |
-1.206 |
N2O |
Nitrous oxide |
1.812 |
2.998 |
-1.185 |
HCOOH |
Formic acid |
2.140 |
3.319 |
-1.180 |
B2H6 |
Diborane |
3.947 |
5.115 |
-1.168 |
CH2F2 |
Methane, difluoro- |
1.610 |
2.761 |
-1.150 |
NH3 |
Ammonia |
0.962 |
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 |
-1.090 |
H2CO |
Formaldehyde |
1.685 |
2.770 |
-1.084 |
C2H6 |
Ethane |
3.169 |
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 |
3.688 |
4.297 |
-0.609 |
HF |
Hydrogen fluoride |
0.256 |
0.800 |
-0.544 |
C10H8 |
Azulene |
14.987 |
15.520 |
-0.533 |
CaO |
Calcium monoxide |
5.731 |
2.841 |
2.890 |