species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.534 |
|
|
ClF3 |
Chlorine trifluoride |
3.052 |
7.483 |
-4.431 |
SiH3Cl |
chlorosilane |
4.856 |
9.113 |
-4.257 |
ClF3 |
Chlorine trifluoride |
3.607 |
7.483 |
-3.877 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.040 |
17.886 |
-2.846 |
N2 |
Nitrogen diatomic |
-1.012 |
1.710 |
-2.722 |
CH2Br2 |
dibromomethane |
6.088 |
8.680 |
-2.592 |
AsCl3 |
Arsenous trichloride |
8.874 |
11.370 |
-2.496 |
CCl4 |
Carbon tetrachloride |
7.553 |
10.002 |
-2.449 |
BCl3 |
Borane, trichloro- |
6.332 |
8.700 |
-2.368 |
CS2 |
Carbon disulfide |
6.384 |
8.749 |
-2.365 |
CSe2 |
Carbon diselenide |
8.924 |
11.269 |
-2.345 |
CH2Cl2 |
Methylene chloride |
4.464 |
6.659 |
-2.195 |
Br2 |
Bromine diatomic |
4.263 |
6.431 |
-2.168 |
HCCCl |
Chloroacetylene |
3.903 |
6.070 |
-2.167 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.250 |
8.401 |
-2.151 |
CHCl3 |
Chloroform |
5.981 |
8.129 |
-2.149 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.612 |
15.610 |
-1.997 |
Cl2 |
Chlorine diatomic |
2.641 |
4.610 |
-1.969 |
P |
Phosphorus atom |
1.689 |
3.630 |
-1.941 |
C10H8 |
naphthalene |
15.546 |
17.400 |
-1.854 |
BrCN |
Cyanogen bromide |
3.973 |
5.824 |
-1.850 |
CF2Cl2 |
difluorodichloromethane |
4.532 |
6.370 |
-1.838 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.195 |
8.000 |
-1.806 |
C6H5CHO |
benzaldehyde |
10.996 |
12.800 |
-1.804 |
CH3Br |
methyl bromide |
3.844 |
5.610 |
-1.766 |
CF3Br |
Bromotrifluoromethane |
3.914 |
5.650 |
-1.737 |
HBr |
hydrogen bromide |
1.958 |
3.616 |
-1.657 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.867 |
6.499 |
-1.632 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.891 |
6.499 |
-1.609 |
C9H20 |
Nonane |
15.778 |
17.370 |
-1.592 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.138 |
13.729 |
-1.591 |
C2H4S |
Thiirane |
5.323 |
6.910 |
-1.587 |
CH3SCH3 |
Dimethyl sulfide |
5.979 |
7.550 |
-1.571 |
H2Se |
Hydrogen selenide |
3.200 |
4.770 |
-1.570 |
C10H22 |
Decane |
17.535 |
19.100 |
-1.564 |
C2H5Br |
Ethyl bromide |
5.760 |
7.280 |
-1.520 |
CF3Cl |
Methane, chlorotrifluoro- |
3.131 |
4.650 |
-1.519 |
C2H6O2S |
Dimethyl sulfone |
6.892 |
8.401 |
-1.508 |
CH2ClCH2OH |
2-Chloroethanol |
5.419 |
6.880 |
-1.461 |
CH3CH2SH |
ethanethiol |
5.973 |
7.380 |
-1.406 |
C24H12 |
Coronene |
41.094 |
42.499 |
-1.406 |
OCS |
Carbonyl sulfide |
3.693 |
5.090 |
-1.397 |
CH3CH2CH2CN |
Butanenitrile |
7.016 |
8.400 |
-1.384 |
C4H5N |
Pyrrole |
6.580 |
7.940 |
-1.359 |
CHCCH2CH3 |
1-Butyne |
6.064 |
7.410 |
-1.346 |
C6H12 |
hex-1-ene |
10.306 |
11.650 |
-1.345 |
Si2H6 |
disilane |
8.075 |
9.410 |
-1.335 |
C4H4O |
Furan |
5.901 |
7.230 |
-1.329 |
CH3Cl |
Methyl chloride |
3.096 |
4.416 |
-1.320 |
CH3CH2SH |
ethanethiol |
6.064 |
7.380 |
-1.315 |
H2S |
Hydrogen sulfide |
2.322 |
3.631 |
-1.308 |
C5H10O |
3-Pentanone |
8.668 |
9.930 |
-1.262 |
C6H6 |
Benzene |
8.701 |
9.959 |
-1.258 |
CH2CHCHO |
Acrolein |
5.128 |
6.379 |
-1.252 |
O3 |
Ozone |
1.829 |
3.079 |
-1.250 |
As4 |
Arsenic tetramer |
16.070 |
17.293 |
-1.223 |
C5H8O |
Cyclopentanone |
8.044 |
9.250 |
-1.206 |
NH2CH2CH2CH3 |
1-Propanamine |
6.496 |
7.700 |
-1.203 |
CF3CHF2 |
pentafluoroethane |
3.427 |
4.623 |
-1.197 |
C4H10O |
Methyl propyl ether |
7.666 |
8.860 |
-1.194 |
HCl |
Hydrogen chloride |
1.322 |
2.515 |
-1.193 |
C3H4N2 |
1H-Imidazole |
5.903 |
7.090 |
-1.186 |
SF6 |
Sulfur Hexafluoride |
3.304 |
4.490 |
-1.186 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.798 |
7.969 |
-1.172 |
CH3CH2COOH |
Propanoic Acid |
5.794 |
6.960 |
-1.166 |
C4H2 |
Diacetylene |
5.663 |
6.811 |
-1.148 |
AsH3 |
Arsine |
4.334 |
5.468 |
-1.134 |
CH2CHCHO |
Acrolein |
5.277 |
6.379 |
-1.102 |
CH2CO |
Ketene |
3.300 |
4.400 |
-1.100 |
SeF6 |
Selenium hexafluoride |
4.223 |
5.320 |
-1.097 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.984 |
8.049 |
-1.065 |
C2N2 |
Cyanogen |
3.953 |
5.015 |
-1.061 |
C2H2 |
Acetylene |
2.426 |
3.487 |
-1.061 |
GeF4 |
Germanium tetrafluoride |
2.989 |
4.050 |
-1.061 |
CH3SH |
Methanethiol |
4.148 |
5.186 |
-1.039 |
C4H8O2 |
Ethyl acetate |
7.595 |
8.620 |
-1.025 |
CH2CHCH2CH3 |
1-Butene |
6.822 |
7.830 |
-1.008 |
N2H4 |
Hydrazine |
2.453 |
3.460 |
-1.007 |
C4H10O |
1-Butanol |
7.572 |
8.570 |
-0.998 |
SO2 |
Sulfur dioxide |
2.907 |
3.882 |
-0.976 |
HCOOC2H5 |
Ethyl formate |
5.905 |
6.880 |
-0.975 |
SiH4 |
Silane |
3.803 |
4.777 |
-0.974 |
NF3 |
Nitrogen trifluoride |
1.839 |
2.810 |
-0.971 |
CH3CH2CHO |
Propanal |
5.382 |
6.350 |
-0.967 |
CH3NO2 |
Methane, nitro- |
3.838 |
4.800 |
-0.961 |
C2H5CN |
ethyl cyanide |
5.284 |
6.240 |
-0.956 |
C3F6 |
hexafluoropropene |
4.886 |
5.838 |
-0.953 |
CH3OCH3 |
Dimethyl ether |
4.211 |
5.160 |
-0.949 |
NO2 |
Nitrogen dioxide |
1.967 |
2.910 |
-0.943 |
C2H4 |
Ethylene |
3.253 |
4.188 |
-0.935 |
CH2CHCH3 |
Propene |
5.055 |
5.990 |
-0.935 |
PF5 |
Phosphorus pentafluoride |
2.732 |
3.650 |
-0.917 |
CH3CH2OH |
Ethanol |
4.197 |
5.112 |
-0.915 |
CHONH2 |
formamide |
3.169 |
4.080 |
-0.910 |
CH3CH2CH2CH3 |
Butane |
7.116 |
8.020 |
-0.904 |
CHF3 |
Methane, trifluoro- |
1.913 |
2.801 |
-0.888 |
C3H6 |
Cyclopropane |
4.763 |
5.640 |
-0.877 |
SO3 |
Sulfur trioxide |
3.426 |
4.297 |
-0.871 |
C2H4O |
Ethylene oxide |
3.566 |
4.431 |
-0.865 |
CH3COCH3 |
Acetone |
5.407 |
6.270 |
-0.863 |
CH2F2 |
Methane, difluoro- |
1.920 |
2.761 |
-0.841 |
N2O |
Nitrous oxide |
2.167 |
2.998 |
-0.831 |
C3H7OH |
1-Propanol |
5.859 |
6.670 |
-0.810 |
CH2CCH2 |
allene |
4.905 |
5.690 |
-0.785 |
HCOOH |
Formic acid |
2.539 |
3.319 |
-0.780 |
PH3 |
Phosphine |
3.496 |
4.237 |
-0.741 |
HCOOH |
Formic acid |
2.580 |
3.319 |
-0.739 |
H2CO |
Formaldehyde |
2.032 |
2.770 |
-0.738 |
CH3OH |
Methyl alcohol |
2.474 |
3.210 |
-0.736 |
HCN |
Hydrogen cyanide |
1.874 |
2.593 |
-0.720 |
NH3 |
Ammonia |
1.401 |
2.103 |
-0.702 |
CH3NH2 |
methyl amine |
3.055 |
3.754 |
-0.699 |
CH3CN |
Acetonitrile |
3.588 |
4.280 |
-0.692 |
H2O |
Water |
0.865 |
1.501 |
-0.636 |
CO2 |
Carbon dioxide |
1.903 |
2.507 |
-0.604 |
O2 |
Oxygen diatomic |
0.958 |
1.562 |
-0.604 |
NO |
Nitric oxide |
1.109 |
1.698 |
-0.589 |
CH3F |
Methyl fluoride |
1.953 |
2.540 |
-0.587 |
B2H6 |
Diborane |
4.572 |
5.115 |
-0.543 |
C2H6 |
Ethane |
3.714 |
4.226 |
-0.513 |
C3H8 |
Propane |
5.417 |
5.921 |
-0.504 |
F2 |
Fluorine diatomic |
0.657 |
1.160 |
-0.504 |
CH3CHO |
Acetaldehyde |
3.781 |
4.278 |
-0.497 |
CO |
Carbon monoxide |
1.510 |
1.953 |
-0.443 |
N2 |
Nitrogen diatomic |
1.274 |
1.710 |
-0.436 |
CH4 |
Methane |
2.014 |
2.448 |
-0.434 |
HF |
Hydrogen fluoride |
0.404 |
0.800 |
-0.396 |
H2 |
Hydrogen diatomic |
0.439 |
0.787 |
-0.348 |
GeH4 |
Germane |
4.477 |
4.770 |
-0.294 |
H2+ |
Hydrogen cation |
0.330 |
0.469 |
-0.139 |
C10H8 |
Azulene |
17.147 |
15.520 |
1.627 |