species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.983 |
|
|
SiH3Cl |
chlorosilane |
4.369 |
9.113 |
-4.744 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.947 |
17.886 |
-3.939 |
ClF3 |
Chlorine trifluoride |
3.611 |
7.483 |
-3.872 |
C24H12 |
Coronene |
38.885 |
42.499 |
-3.615 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.273 |
15.610 |
-3.336 |
C10H22 |
Decane |
15.972 |
19.100 |
-3.128 |
C9H20 |
Nonane |
14.363 |
17.370 |
-3.007 |
C10H8 |
naphthalene |
14.445 |
17.400 |
-2.955 |
CSe2 |
Carbon diselenide |
8.429 |
11.269 |
-2.840 |
AsCl3 |
Arsenous trichloride |
8.564 |
11.370 |
-2.806 |
BCl3 |
Borane, trichloro- |
5.898 |
8.700 |
-2.802 |
CCl4 |
Carbon tetrachloride |
7.284 |
10.002 |
-2.718 |
C6H5CHO |
benzaldehyde |
10.279 |
12.800 |
-2.521 |
N2 |
Nitrogen diatomic |
-0.723 |
1.710 |
-2.433 |
CS2 |
Carbon disulfide |
6.321 |
8.749 |
-2.427 |
HCCCl |
Chloroacetylene |
3.648 |
6.070 |
-2.422 |
As4 |
Arsenic tetramer |
14.876 |
17.293 |
-2.417 |
CH2Br2 |
dibromomethane |
6.287 |
8.680 |
-2.394 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.027 |
8.401 |
-2.373 |
CHCl3 |
Chloroform |
5.762 |
8.129 |
-2.367 |
CH2Cl2 |
Methylene chloride |
4.294 |
6.659 |
-2.365 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.378 |
13.729 |
-2.352 |
C6H12 |
hex-1-ene |
9.364 |
11.650 |
-2.286 |
Si2H6 |
disilane |
7.147 |
9.410 |
-2.262 |
CH3SCH3 |
Dimethyl sulfide |
5.546 |
7.550 |
-2.004 |
C2H6O2S |
Dimethyl sulfone |
6.407 |
8.401 |
-1.993 |
C6H6 |
Benzene |
7.988 |
9.959 |
-1.971 |
C4H5N |
Pyrrole |
5.973 |
7.940 |
-1.967 |
C5H10O |
3-Pentanone |
7.975 |
9.930 |
-1.955 |
CH3CH2SH |
ethanethiol |
5.460 |
7.380 |
-1.920 |
CHCCH2CH3 |
1-Butyne |
5.504 |
7.410 |
-1.906 |
Cl2 |
Chlorine diatomic |
2.706 |
4.610 |
-1.904 |
CH3CH2CH2CN |
Butanenitrile |
6.504 |
8.400 |
-1.896 |
C2H4S |
Thiirane |
5.021 |
6.910 |
-1.889 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.612 |
6.499 |
-1.888 |
CH3CH2SH |
ethanethiol |
5.492 |
7.380 |
-1.887 |
C4H10O |
Methyl propyl ether |
7.009 |
8.860 |
-1.851 |
P |
Phosphorus atom |
1.787 |
3.630 |
-1.843 |
NH2CH2CH2CH3 |
1-Propanamine |
5.875 |
7.700 |
-1.825 |
CH2ClCH2OH |
2-Chloroethanol |
5.065 |
6.880 |
-1.815 |
CF2Cl2 |
difluorodichloromethane |
4.561 |
6.370 |
-1.809 |
C4H4O |
Furan |
5.422 |
7.230 |
-1.808 |
C5H10 |
Cyclopentane |
7.364 |
9.170 |
-1.806 |
C5H8O |
Cyclopentanone |
7.458 |
9.250 |
-1.791 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.223 |
7.969 |
-1.746 |
BrCN |
Cyanogen bromide |
4.077 |
5.824 |
-1.746 |
Br2 |
Bromine diatomic |
4.706 |
6.431 |
-1.725 |
C2H5Br |
Ethyl bromide |
5.557 |
7.280 |
-1.723 |
H2Se |
Hydrogen selenide |
3.055 |
4.770 |
-1.715 |
CH3Br |
methyl bromide |
3.902 |
5.610 |
-1.708 |
C4H2 |
Diacetylene |
5.143 |
6.811 |
-1.668 |
C3H4N2 |
1H-Imidazole |
5.424 |
7.090 |
-1.666 |
CH3CCH |
propyne |
3.890 |
5.550 |
-1.660 |
CH2CHCH2CH3 |
1-Butene |
6.171 |
7.830 |
-1.659 |
C4H10O |
1-Butanol |
6.922 |
8.570 |
-1.648 |
CH2CHCHO |
Acrolein |
4.746 |
6.379 |
-1.633 |
CH3CH(CH3)CH3 |
Isobutane |
6.401 |
8.009 |
-1.608 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.458 |
8.049 |
-1.592 |
CH3CH2CH2CH3 |
Butane |
6.434 |
8.020 |
-1.585 |
CH3CH2COOH |
Propanoic Acid |
5.387 |
6.960 |
-1.573 |
C4H8O2 |
Ethyl acetate |
7.056 |
8.620 |
-1.564 |
AsH3 |
Arsine |
3.939 |
5.468 |
-1.529 |
SiH4 |
Silane |
3.250 |
4.777 |
-1.528 |
N2O4 |
Dinitrogen tetroxide |
4.983 |
6.495 |
-1.512 |
CH2CHCHO |
Acrolein |
4.890 |
6.379 |
-1.489 |
CF3Br |
Bromotrifluoromethane |
4.167 |
5.650 |
-1.483 |
H2S |
Hydrogen sulfide |
2.149 |
3.631 |
-1.482 |
CH3Cl |
Methyl chloride |
2.949 |
4.416 |
-1.467 |
CF3Cl |
Methane, chlorotrifluoro- |
3.225 |
4.650 |
-1.425 |
CH2CHCH3 |
Propene |
4.570 |
5.990 |
-1.420 |
HBr |
hydrogen bromide |
2.198 |
3.616 |
-1.418 |
CH3CH2CHO |
Propanal |
4.960 |
6.350 |
-1.390 |
C2H2 |
Acetylene |
2.119 |
3.487 |
-1.368 |
OCS |
Carbonyl sulfide |
3.730 |
5.090 |
-1.360 |
HCOOC2H5 |
Ethyl formate |
5.523 |
6.880 |
-1.357 |
CH2CO |
Ketene |
3.052 |
4.400 |
-1.347 |
CH3SH |
Methanethiol |
3.854 |
5.186 |
-1.333 |
C2H5CN |
ethyl cyanide |
4.918 |
6.240 |
-1.322 |
CH3COCH3 |
Acetone |
4.956 |
6.270 |
-1.313 |
C3H7OH |
1-Propanol |
5.362 |
6.670 |
-1.308 |
C3H6 |
Cyclopropane |
4.335 |
5.640 |
-1.305 |
C3H6O3 |
1,3,5-Trioxane |
5.723 |
7.020 |
-1.296 |
CH3OCH3 |
Dimethyl ether |
3.872 |
5.160 |
-1.288 |
C2H4 |
Ethylene |
2.905 |
4.188 |
-1.282 |
HCl |
Hydrogen chloride |
1.252 |
2.515 |
-1.263 |
CH3CH2OH |
Ethanol |
3.851 |
5.112 |
-1.261 |
SeF6 |
Selenium hexafluoride |
4.071 |
5.320 |
-1.249 |
N2H4 |
Hydrazine |
2.219 |
3.460 |
-1.241 |
CH2CCH2 |
allene |
4.457 |
5.690 |
-1.233 |
PH3 |
Phosphine |
3.006 |
4.237 |
-1.231 |
C2N2 |
Cyanogen |
3.812 |
5.015 |
-1.203 |
O3 |
Ozone |
1.910 |
3.079 |
-1.169 |
CHONH2 |
formamide |
2.932 |
4.080 |
-1.147 |
CF3CHF2 |
pentafluoroethane |
3.487 |
4.623 |
-1.136 |
CH3NO2 |
Methane, nitro- |
3.688 |
4.800 |
-1.111 |
C2H4O |
Ethylene oxide |
3.351 |
4.431 |
-1.080 |
B2H6 |
Diborane |
4.063 |
5.115 |
-1.052 |
C3H8 |
Propane |
4.887 |
5.921 |
-1.034 |
CH3NH2 |
methyl amine |
2.781 |
3.754 |
-0.973 |
SF6 |
Sulfur Hexafluoride |
3.523 |
4.490 |
-0.967 |
SO2 |
Sulfur dioxide |
2.925 |
3.882 |
-0.957 |
CH3CN |
Acetonitrile |
3.359 |
4.280 |
-0.921 |
NO2 |
Nitrogen dioxide |
1.994 |
2.910 |
-0.916 |
CH3OH |
Methyl alcohol |
2.294 |
3.210 |
-0.915 |
C3F6 |
hexafluoropropene |
4.929 |
5.838 |
-0.910 |
HCOOH |
Formic acid |
2.410 |
3.319 |
-0.909 |
GeF4 |
Germanium tetrafluoride |
3.155 |
4.050 |
-0.894 |
NH3 |
Ammonia |
1.211 |
2.103 |
-0.892 |
C2H6 |
Ethane |
3.355 |
4.226 |
-0.871 |
SO3 |
Sulfur trioxide |
3.431 |
4.297 |
-0.867 |
HCN |
Hydrogen cyanide |
1.732 |
2.593 |
-0.861 |
HCOOH |
Formic acid |
2.460 |
3.319 |
-0.860 |
H2CO |
Formaldehyde |
1.924 |
2.770 |
-0.845 |
CH2F2 |
Methane, difluoro- |
1.922 |
2.761 |
-0.839 |
CHF3 |
Methane, trifluoro- |
1.967 |
2.801 |
-0.834 |
N2O |
Nitrous oxide |
2.171 |
2.998 |
-0.827 |
NF3 |
Nitrogen trifluoride |
1.986 |
2.810 |
-0.823 |
CH3CHO |
Acetaldehyde |
3.480 |
4.278 |
-0.798 |
H2O |
Water |
0.761 |
1.501 |
-0.740 |
PF5 |
Phosphorus pentafluoride |
2.928 |
3.650 |
-0.722 |
CH3F |
Methyl fluoride |
1.875 |
2.540 |
-0.665 |
CH4 |
Methane |
1.813 |
2.448 |
-0.635 |
GeH4 |
Germane |
4.135 |
4.770 |
-0.635 |
CO2 |
Carbon dioxide |
1.891 |
2.507 |
-0.616 |
NO |
Nitric oxide |
1.131 |
1.698 |
-0.567 |
O2 |
Oxygen diatomic |
1.025 |
1.562 |
-0.537 |
CO |
Carbon monoxide |
1.420 |
1.953 |
-0.533 |
N2 |
Nitrogen diatomic |
1.263 |
1.710 |
-0.447 |
HF |
Hydrogen fluoride |
0.419 |
0.800 |
-0.382 |
F2 |
Fluorine diatomic |
0.784 |
1.160 |
-0.377 |
C10H8 |
Azulene |
15.974 |
15.520 |
0.454 |
CaO |
Calcium monoxide |
9.200 |
2.841 |
6.359 |