species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
8.073 |
|
|
SiH3Cl |
chlorosilane |
4.920 |
9.113 |
-4.194 |
ClF3 |
Chlorine trifluoride |
4.563 |
7.483 |
-2.921 |
N2 |
Nitrogen diatomic |
-0.617 |
1.710 |
-2.327 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.771 |
17.886 |
-2.114 |
BCl3 |
Borane, trichloro- |
6.819 |
8.700 |
-1.881 |
CSe2 |
Carbon diselenide |
9.466 |
11.269 |
-1.804 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.919 |
15.610 |
-1.691 |
AsCl3 |
Arsenous trichloride |
9.681 |
11.370 |
-1.690 |
CS2 |
Carbon disulfide |
7.073 |
8.749 |
-1.675 |
HCCCl |
Chloroacetylene |
4.439 |
6.070 |
-1.631 |
Si2H6 |
disilane |
7.841 |
9.410 |
-1.568 |
CH2Cl2 |
Methylene chloride |
5.113 |
6.659 |
-1.546 |
P |
Phosphorus atom |
2.120 |
3.630 |
-1.510 |
C9H20 |
Nonane |
15.894 |
17.370 |
-1.476 |
C10H22 |
Decane |
17.656 |
19.100 |
-1.444 |
Cl2 |
Chlorine diatomic |
3.183 |
4.610 |
-1.427 |
CH2Br2 |
dibromomethane |
7.304 |
8.680 |
-1.376 |
H2Se |
Hydrogen selenide |
3.456 |
4.770 |
-1.314 |
AsH3 |
Arsine |
4.161 |
5.468 |
-1.307 |
SiH4 |
Silane |
3.572 |
4.777 |
-1.205 |
CCl4 |
Carbon tetrachloride |
8.828 |
10.002 |
-1.175 |
CH3SCH3 |
Dimethyl sulfide |
6.395 |
7.550 |
-1.155 |
CH3Br |
methyl bromide |
4.459 |
5.610 |
-1.151 |
CHCl3 |
Chloroform |
6.979 |
8.129 |
-1.151 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.356 |
6.499 |
-1.143 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.285 |
8.401 |
-1.115 |
C2H4S |
Thiirane |
5.802 |
6.910 |
-1.108 |
HBr |
hydrogen bromide |
2.517 |
3.616 |
-1.099 |
BrCN |
Cyanogen bromide |
4.730 |
5.824 |
-1.094 |
Br2 |
Bromine diatomic |
5.339 |
6.431 |
-1.092 |
H2S |
Hydrogen sulfide |
2.584 |
3.631 |
-1.047 |
CH3CH2SH |
ethanethiol |
6.335 |
7.380 |
-1.045 |
CH3Cl |
Methyl chloride |
3.389 |
4.416 |
-1.027 |
CH3CH2CH2CN |
Butanenitrile |
7.377 |
8.400 |
-1.023 |
C4H10O |
Methyl propyl ether |
7.862 |
8.860 |
-0.998 |
CH2ClCH2OH |
2-Chloroethanol |
5.912 |
6.880 |
-0.968 |
HCl |
Hydrogen chloride |
1.553 |
2.515 |
-0.961 |
CH3CH2SH |
ethanethiol |
6.430 |
7.380 |
-0.949 |
C5H10 |
Cyclopentane |
8.231 |
9.170 |
-0.938 |
C5H10O |
3-Pentanone |
9.006 |
9.930 |
-0.924 |
NH2CH2CH2CH3 |
1-Propanamine |
6.789 |
7.700 |
-0.911 |
CHCCH2CH3 |
1-Butyne |
6.506 |
7.410 |
-0.903 |
CH3CCH |
propyne |
4.659 |
5.550 |
-0.891 |
CH3CH2CH2CH3 |
Butane |
7.162 |
8.020 |
-0.858 |
C6H12 |
hex-1-ene |
10.796 |
11.650 |
-0.854 |
C2H5Br |
Ethyl bromide |
6.430 |
7.280 |
-0.850 |
PH3 |
Phosphine |
3.401 |
4.237 |
-0.836 |
C2H6O2S |
Dimethyl sulfone |
7.566 |
8.401 |
-0.834 |
As4 |
Arsenic tetramer |
16.460 |
17.293 |
-0.833 |
CF2Cl2 |
difluorodichloromethane |
5.550 |
6.370 |
-0.820 |
C4H10O |
1-Butanol |
7.775 |
8.570 |
-0.794 |
OCS |
Carbonyl sulfide |
4.296 |
5.090 |
-0.794 |
CH3CH(CH3)CH3 |
Isobutane |
7.225 |
8.009 |
-0.785 |
C5H8O |
Cyclopentanone |
8.483 |
9.250 |
-0.767 |
CH3OCH3 |
Dimethyl ether |
4.408 |
5.160 |
-0.752 |
CH3CH2OH |
Ethanol |
4.378 |
5.112 |
-0.735 |
B2H6 |
Diborane |
4.415 |
5.115 |
-0.700 |
CH3SH |
Methanethiol |
4.490 |
5.186 |
-0.696 |
C3H6 |
Cyclopropane |
4.945 |
5.640 |
-0.695 |
C2H2 |
Acetylene |
2.794 |
3.487 |
-0.692 |
CH3CH2COOH |
Propanoic Acid |
6.275 |
6.960 |
-0.685 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.390 |
8.049 |
-0.659 |
CF3Cl |
Methane, chlorotrifluoro- |
4.000 |
4.650 |
-0.650 |
CH3CH2CHO |
Propanal |
5.701 |
6.350 |
-0.649 |
CF3Br |
Bromotrifluoromethane |
5.009 |
5.650 |
-0.641 |
CH2CHCHO |
Acrolein |
5.755 |
6.379 |
-0.624 |
C2H5CN |
ethyl cyanide |
5.617 |
6.240 |
-0.623 |
C2H4O |
Ethylene oxide |
3.810 |
4.431 |
-0.620 |
O3 |
Ozone |
2.466 |
3.079 |
-0.614 |
N2H4 |
Hydrazine |
2.855 |
3.460 |
-0.605 |
C3H7OH |
1-Propanol |
6.069 |
6.670 |
-0.601 |
C2N2 |
Cyanogen |
4.414 |
5.015 |
-0.600 |
C2H4 |
Ethylene |
3.600 |
4.188 |
-0.587 |
CH3SOCH3 |
Dimethyl sulfoxide |
7.384 |
7.969 |
-0.586 |
CH2CO |
Ketene |
3.818 |
4.400 |
-0.581 |
C4H8O2 |
Ethyl acetate |
8.040 |
8.620 |
-0.580 |
CH2CHCH2CH3 |
1-Butene |
7.266 |
7.830 |
-0.564 |
CH3OH |
Methyl alcohol |
2.652 |
3.210 |
-0.557 |
CH2CHCH3 |
Propene |
5.451 |
5.990 |
-0.539 |
C2H6 |
Ethane |
3.697 |
4.226 |
-0.530 |
HCOOC2H5 |
Ethyl formate |
6.354 |
6.880 |
-0.527 |
C6H5CHO |
benzaldehyde |
12.276 |
12.800 |
-0.524 |
H2CO |
Formaldehyde |
2.250 |
2.770 |
-0.519 |
NH3 |
Ammonia |
1.590 |
2.103 |
-0.512 |
GeH4 |
Germane |
4.263 |
4.770 |
-0.507 |
CH3COCH3 |
Acetone |
5.764 |
6.270 |
-0.506 |
C4H2 |
Diacetylene |
6.312 |
6.811 |
-0.498 |
CH3NH2 |
methyl amine |
3.259 |
3.754 |
-0.494 |
C3H8 |
Propane |
5.439 |
5.921 |
-0.482 |
CH2F2 |
Methane, difluoro- |
2.284 |
2.761 |
-0.477 |
H2O |
Water |
1.025 |
1.501 |
-0.476 |
HCN |
Hydrogen cyanide |
2.117 |
2.593 |
-0.476 |
C4H4O |
Furan |
6.763 |
7.230 |
-0.467 |
CH4 |
Methane |
1.989 |
2.448 |
-0.459 |
H2 |
Hydrogen diatomic |
0.367 |
0.787 |
-0.421 |
CH3F |
Methyl fluoride |
2.122 |
2.540 |
-0.418 |
CH3CN |
Acetonitrile |
3.872 |
4.280 |
-0.407 |
CH2CHCHO |
Acrolein |
5.973 |
6.379 |
-0.406 |
NO2 |
Nitrogen dioxide |
2.515 |
2.910 |
-0.395 |
CHONH2 |
formamide |
3.702 |
4.080 |
-0.377 |
N2O |
Nitrous oxide |
2.624 |
2.998 |
-0.374 |
CH3NO2 |
Methane, nitro- |
4.427 |
4.800 |
-0.373 |
CHF3 |
Methane, trifluoro- |
2.464 |
2.801 |
-0.337 |
C4H5N |
Pyrrole |
7.611 |
7.940 |
-0.329 |
HCOOH |
Formic acid |
2.999 |
3.319 |
-0.320 |
SO2 |
Sulfur dioxide |
3.578 |
3.882 |
-0.304 |
GeF4 |
Germanium tetrafluoride |
3.754 |
4.050 |
-0.295 |
C3H4N2 |
1H-Imidazole |
6.801 |
7.090 |
-0.289 |
CF3CHF2 |
pentafluoroethane |
4.341 |
4.623 |
-0.283 |
CH2CCH2 |
allene |
5.409 |
5.690 |
-0.281 |
C3H6O3 |
1,3,5-Trioxane |
6.739 |
7.020 |
-0.280 |
SeF6 |
Selenium hexafluoride |
5.041 |
5.320 |
-0.279 |
N2O4 |
Dinitrogen tetroxide |
6.217 |
6.495 |
-0.278 |
NO |
Nitric oxide |
1.429 |
1.698 |
-0.269 |
O2 |
Oxygen diatomic |
1.294 |
1.562 |
-0.268 |
C10H8 |
naphthalene |
17.146 |
17.400 |
-0.254 |
NF3 |
Nitrogen trifluoride |
2.557 |
2.810 |
-0.252 |
HCOOH |
Formic acid |
3.070 |
3.319 |
-0.249 |
CO2 |
Carbon dioxide |
2.267 |
2.507 |
-0.241 |
HF |
Hydrogen fluoride |
0.568 |
0.800 |
-0.232 |
C6H4Cl2 |
1,3-dichlorobenzene |
13.500 |
13.729 |
-0.229 |
C6H6 |
Benzene |
9.747 |
9.959 |
-0.212 |
CH3CHO |
Acetaldehyde |
4.083 |
4.278 |
-0.195 |
CO |
Carbon monoxide |
1.764 |
1.953 |
-0.189 |
SO3 |
Sulfur trioxide |
4.123 |
4.297 |
-0.174 |
H2+ |
Hydrogen cation |
0.302 |
0.469 |
-0.168 |
N2 |
Nitrogen diatomic |
1.543 |
1.710 |
-0.167 |
SF6 |
Sulfur Hexafluoride |
4.329 |
4.490 |
-0.161 |
F2 |
Fluorine diatomic |
1.018 |
1.160 |
-0.143 |
PF5 |
Phosphorus pentafluoride |
3.605 |
3.650 |
-0.045 |
C3F6 |
hexafluoropropene |
6.027 |
5.838 |
0.188 |
C24H12 |
Coronene |
44.233 |
42.499 |
1.733 |
C10H8 |
Azulene |
19.001 |
15.520 |
3.481 |
CaO |
Calcium monoxide |
11.855 |
2.841 |
9.014 |