species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
3.811 |
|
|
C24H12 |
Coronene |
26.442 |
42.499 |
-16.057 |
C16H10 |
Pyrene |
16.117 |
29.720 |
-13.603 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
5.773 |
17.886 |
-12.113 |
C10H22 |
Decane |
8.169 |
19.100 |
-10.931 |
C9H20 |
Nonane |
7.333 |
17.370 |
-10.037 |
As4 |
Arsenic tetramer |
7.826 |
17.293 |
-9.467 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
6.356 |
15.610 |
-9.254 |
PBr3 |
Phosphorus tribromide |
5.128 |
14.380 |
-9.252 |
C10H8 |
naphthalene |
9.042 |
17.400 |
-8.357 |
C10H16 |
adamantane |
7.597 |
15.930 |
-8.333 |
GeCl4 |
Germanium Tetrachloride |
4.373 |
12.490 |
-8.117 |
C6H15N |
triethylamine |
5.516 |
13.380 |
-7.864 |
BBr3 |
Boron tribromide |
3.717 |
11.351 |
-7.634 |
SiH3Cl |
chlorosilane |
1.945 |
9.113 |
-7.168 |
C6H4Cl2 |
1,3-dichlorobenzene |
6.664 |
13.729 |
-7.065 |
C3H7OC3H7 |
di-n-propyl ether |
5.353 |
12.219 |
-6.866 |
C6H12 |
hex-1-ene |
4.807 |
11.650 |
-6.843 |
AsCl3 |
Arsenous trichloride |
4.531 |
11.370 |
-6.839 |
CSe2 |
Carbon diselenide |
4.526 |
11.269 |
-6.744 |
C6H5CHO |
benzaldehyde |
6.139 |
12.800 |
-6.661 |
CCl3CHO |
trichloroacetaldehyde |
3.876 |
10.500 |
-6.624 |
CH3CHBrCH3 |
i-propyl bromide |
3.188 |
9.600 |
-6.412 |
Cl2CS |
Thiophosgene |
3.177 |
9.573 |
-6.396 |
CCl4 |
Carbon tetrachloride |
3.637 |
10.002 |
-6.365 |
CH2Br2 |
dibromomethane |
2.378 |
8.680 |
-6.302 |
Si2H6 |
disilane |
3.147 |
9.410 |
-6.262 |
BCl3 |
Borane, trichloro- |
2.720 |
8.700 |
-5.980 |
CH3CH2CH2Br |
n-propyl bromide |
3.190 |
9.070 |
-5.880 |
C5H10O |
3-Pentanone |
4.176 |
9.930 |
-5.753 |
CS2 |
Carbon disulfide |
3.155 |
8.749 |
-5.594 |
CHCl3 |
Chloroform |
2.777 |
8.129 |
-5.353 |
C5H10 |
Cyclopentane |
3.822 |
9.170 |
-5.348 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
3.130 |
8.401 |
-5.271 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
2.762 |
8.000 |
-5.239 |
C5H8O |
Cyclopentanone |
4.015 |
9.250 |
-5.235 |
C4H10O |
Methyl propyl ether |
3.670 |
8.860 |
-5.190 |
C6H6 |
Benzene |
4.832 |
9.959 |
-5.128 |
CH3CH2CH2CN |
Butanenitrile |
3.385 |
8.400 |
-5.015 |
C4H10O |
1-Butanol |
3.626 |
8.570 |
-4.944 |
C2H5Br |
Ethyl bromide |
2.343 |
7.280 |
-4.938 |
CH3SCH3 |
Dimethyl sulfide |
2.614 |
7.550 |
-4.936 |
CH3CH2SH |
ethanethiol |
2.543 |
7.380 |
-4.836 |
CH3CH(CH3)CH3 |
Isobutane |
3.180 |
8.009 |
-4.830 |
CH3CH2CH2CH3 |
Butane |
3.199 |
8.020 |
-4.821 |
CH3CH2SH |
ethanethiol |
2.562 |
7.380 |
-4.818 |
Br2 |
Bromine diatomic |
1.676 |
6.431 |
-4.756 |
C4H8O2 |
Ethyl acetate |
3.921 |
8.620 |
-4.699 |
CH2CHCH2CH3 |
1-Butene |
3.141 |
7.830 |
-4.689 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
3.372 |
8.049 |
-4.677 |
C3H7ONO |
Propyl nitrite |
3.824 |
8.500 |
-4.676 |
NH2CH2CH2CH3 |
1-Propanamine |
3.032 |
7.700 |
-4.668 |
CH2Cl2 |
Methylene chloride |
2.003 |
6.659 |
-4.656 |
CHCCH2CH3 |
1-Butyne |
2.781 |
7.410 |
-4.629 |
C10H8 |
Azulene |
10.920 |
15.520 |
-4.600 |
C2H4S |
Thiirane |
2.371 |
6.910 |
-4.539 |
C4H5N |
Pyrrole |
3.455 |
7.940 |
-4.485 |
C3H7NO |
dimethylformamide |
3.366 |
7.809 |
-4.443 |
HCCCl |
Chloroacetylene |
1.632 |
6.070 |
-4.438 |
CH3SOCH3 |
Dimethyl sulfoxide |
3.557 |
7.969 |
-4.413 |
C3H7NO |
dimethylformamide |
3.458 |
7.809 |
-4.351 |
CH2ClCH2OH |
2-Chloroethanol |
2.606 |
6.880 |
-4.274 |
C4H2 |
Diacetylene |
2.556 |
6.811 |
-4.255 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.303 |
6.499 |
-4.197 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.310 |
6.499 |
-4.189 |
BrCN |
Cyanogen bromide |
1.679 |
5.824 |
-4.144 |
C4H4O |
Furan |
3.095 |
7.230 |
-4.135 |
CH3Br |
methyl bromide |
1.485 |
5.610 |
-4.125 |
CH3CH2COOH |
Propanoic Acid |
2.971 |
6.960 |
-3.989 |
CF2Cl2 |
difluorodichloromethane |
2.441 |
6.370 |
-3.929 |
C3H4N2 |
1H-Imidazole |
3.171 |
7.090 |
-3.919 |
CH2CHCHO |
Acrolein |
2.467 |
6.379 |
-3.912 |
AsH3 |
Arsine |
1.562 |
5.468 |
-3.906 |
C2H6O2S |
Dimethyl sulfone |
4.509 |
8.401 |
-3.892 |
C3H7OH |
1-Propanol |
2.793 |
6.670 |
-3.877 |
CH2CHCHO |
Acrolein |
2.513 |
6.379 |
-3.867 |
CH3CH2CHO |
Propanal |
2.511 |
6.350 |
-3.839 |
HCOOC2H5 |
Ethyl formate |
3.055 |
6.880 |
-3.825 |
CH3COCH3 |
Acetone |
2.535 |
6.270 |
-3.734 |
C2H5CN |
ethyl cyanide |
2.553 |
6.240 |
-3.687 |
H2Se |
Hydrogen selenide |
1.085 |
4.770 |
-3.685 |
CH2CHCH3 |
Propene |
2.309 |
5.990 |
-3.680 |
C3H6O3 |
1,3,5-Trioxane |
3.385 |
7.020 |
-3.634 |
CH3CCH |
propyne |
1.942 |
5.550 |
-3.608 |
C3H8 |
Propane |
2.391 |
5.921 |
-3.530 |
CH3SH |
Methanethiol |
1.725 |
5.186 |
-3.462 |
C3H6 |
Cyclopropane |
2.203 |
5.640 |
-3.437 |
C6F6 |
hexafluorobenzene |
6.201 |
9.580 |
-3.379 |
SiH4 |
Silane |
1.404 |
4.777 |
-3.373 |
Cl2 |
Chlorine diatomic |
1.251 |
4.610 |
-3.359 |
GeH4 |
Germane |
1.416 |
4.770 |
-3.354 |
CH2CCH2 |
allene |
2.407 |
5.690 |
-3.283 |
C3F8 |
perfluoropropane |
3.287 |
6.525 |
-3.238 |
OCS |
Carbonyl sulfide |
1.930 |
5.090 |
-3.160 |
CH3OCH3 |
Dimethyl ether |
2.016 |
5.160 |
-3.144 |
SO2 |
Sulfur dioxide |
0.748 |
3.882 |
-3.135 |
BeH2 |
beryllium dihydride |
1.222 |
4.340 |
-3.118 |
CH3CH2OH |
Ethanol |
2.000 |
5.112 |
-3.112 |
B2H6 |
Diborane |
2.026 |
5.115 |
-3.089 |
HBr |
hydrogen bromide |
0.531 |
3.616 |
-3.085 |
CH3Cl |
Methyl chloride |
1.339 |
4.416 |
-3.077 |
C2N2 |
Cyanogen |
1.978 |
5.015 |
-3.037 |
PH3 |
Phosphine |
1.325 |
4.237 |
-2.912 |
CF3Cl |
Methane, chlorotrifluoro- |
1.766 |
4.650 |
-2.884 |
H2S |
Hydrogen sulfide |
0.849 |
3.631 |
-2.782 |
C2H4 |
Ethylene |
1.449 |
4.188 |
-2.739 |
C3F6 |
hexafluoropropene |
3.114 |
5.838 |
-2.725 |
CH2CO |
Ketene |
1.730 |
4.400 |
-2.670 |
CH3NO2 |
Methane, nitro- |
2.130 |
4.800 |
-2.669 |
C2H4O |
Ethylene oxide |
1.770 |
4.431 |
-2.661 |
C2H6 |
Ethane |
1.601 |
4.226 |
-2.625 |
CH3CHO |
Acetaldehyde |
1.715 |
4.278 |
-2.563 |
CH3CN |
Acetonitrile |
1.729 |
4.280 |
-2.550 |
CF3CHF2 |
pentafluoroethane |
2.130 |
4.623 |
-2.493 |
C2H2 |
Acetylene |
1.020 |
3.487 |
-2.467 |
CHONH2 |
formamide |
1.634 |
4.080 |
-2.446 |
SeF6 |
Selenium hexafluoride |
2.889 |
5.320 |
-2.431 |
CHONH2 |
formamide |
1.653 |
4.080 |
-2.426 |
GeF4 |
Germanium tetrafluoride |
1.645 |
4.050 |
-2.405 |
O3 |
Ozone |
0.750 |
3.079 |
-2.329 |
CH3NH2 |
methyl amine |
1.434 |
3.754 |
-2.319 |
N2H4 |
Hydrazine |
1.332 |
3.460 |
-2.128 |
HCl |
Hydrogen chloride |
0.424 |
2.515 |
-2.091 |
CH3OH |
Methyl alcohol |
1.196 |
3.210 |
-2.014 |
HCOOH |
Formic acid |
1.336 |
3.319 |
-1.983 |
HCOOH |
Formic acid |
1.365 |
3.319 |
-1.954 |
F2SO |
Thionyl Fluoride |
2.046 |
3.927 |
-1.881 |
H2CO |
Formaldehyde |
0.890 |
2.770 |
-1.879 |
NO2 |
Nitrogen dioxide |
1.097 |
2.910 |
-1.813 |
NF3 |
Nitrogen trifluoride |
1.049 |
2.810 |
-1.761 |
CH2F2 |
Methane, difluoro- |
1.016 |
2.761 |
-1.745 |
HCN |
Hydrogen cyanide |
0.866 |
2.593 |
-1.728 |
CHF3 |
Methane, trifluoro- |
1.075 |
2.801 |
-1.726 |
PF5 |
Phosphorus pentafluoride |
1.928 |
3.650 |
-1.722 |
N2O |
Nitrous oxide |
1.342 |
2.998 |
-1.656 |
CH4 |
Methane |
0.815 |
2.448 |
-1.633 |
SF6 |
Sulfur Hexafluoride |
2.874 |
4.490 |
-1.616 |
CH3F |
Methyl fluoride |
0.926 |
2.540 |
-1.614 |
O2 |
Oxygen diatomic |
0.014 |
1.562 |
-1.547 |
BF3 |
Borane, trifluoro- |
0.919 |
2.420 |
-1.501 |
NH3 |
Ammonia |
0.642 |
2.103 |
-1.461 |
CO2 |
Carbon dioxide |
1.142 |
2.507 |
-1.366 |
O2 |
Oxygen diatomic |
0.239 |
1.562 |
-1.323 |
CO |
Carbon monoxide |
0.678 |
1.953 |
-1.275 |
CO |
Carbon monoxide |
0.715 |
1.953 |
-1.238 |
NO |
Nitric oxide |
0.463 |
1.698 |
-1.235 |
H2O |
Water |
0.410 |
1.501 |
-1.091 |
N2 |
Nitrogen diatomic |
0.628 |
1.710 |
-1.082 |
SO3 |
Sulfur trioxide |
3.269 |
4.297 |
-1.029 |
N2 |
Nitrogen diatomic |
0.784 |
1.710 |
-0.926 |
F2 |
Fluorine diatomic |
0.269 |
1.160 |
-0.892 |
HF |
Hydrogen fluoride |
0.176 |
0.800 |
-0.624 |
CaO |
Calcium monoxide |
12.673 |
2.841 |
9.832 |