species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.359 |
|
|
C60 |
Buckminsterfullerene |
71.868 |
79.000 |
-7.132 |
ClF3 |
Chlorine trifluoride |
2.837 |
7.483 |
-4.647 |
ClF3 |
Chlorine trifluoride |
3.371 |
7.483 |
-4.113 |
SiH3Cl |
chlorosilane |
5.017 |
9.113 |
-4.097 |
PBr3 |
Phosphorus tribromide |
10.540 |
14.380 |
-3.840 |
C16H10 |
Pyrene |
26.300 |
29.720 |
-3.419 |
CSe2 |
Carbon diselenide |
7.958 |
11.269 |
-3.311 |
GeCl4 |
Germanium Tetrachloride |
9.341 |
12.490 |
-3.150 |
AsCl3 |
Arsenous trichloride |
8.305 |
11.370 |
-3.065 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.924 |
17.886 |
-2.962 |
BBr3 |
Boron tribromide |
8.553 |
11.351 |
-2.798 |
BCl3 |
Borane, trichloro- |
5.915 |
8.700 |
-2.785 |
CH2Br2 |
dibromomethane |
5.917 |
8.680 |
-2.763 |
CS2 |
Carbon disulfide |
5.993 |
8.749 |
-2.755 |
Cl2CS |
Thiophosgene |
6.855 |
9.573 |
-2.718 |
CCl3CHO |
trichloroacetaldehyde |
7.791 |
10.500 |
-2.709 |
CCl4 |
Carbon tetrachloride |
7.327 |
10.002 |
-2.676 |
As4 |
Arsenic tetramer |
14.865 |
17.293 |
-2.428 |
CH2CHCHCH2 |
1,3-Butadiene |
6.508 |
8.881 |
-2.373 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.038 |
8.401 |
-2.362 |
CHCl3 |
Chloroform |
5.805 |
8.129 |
-2.324 |
CH2Cl2 |
Methylene chloride |
4.356 |
6.659 |
-2.304 |
Br2 |
Bromine diatomic |
4.161 |
6.431 |
-2.270 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
13.395 |
15.610 |
-2.215 |
CH3CHBrCH3 |
i-propyl bromide |
7.389 |
9.600 |
-2.211 |
HCCCl |
Chloroacetylene |
3.890 |
6.070 |
-2.180 |
C10H8 |
naphthalene |
15.377 |
17.400 |
-2.023 |
N2O4 |
Dinitrogen tetroxide |
4.477 |
6.495 |
-2.018 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.005 |
8.000 |
-1.996 |
Cl2 |
Chlorine diatomic |
2.644 |
4.610 |
-1.966 |
CF2Cl2 |
difluorodichloromethane |
4.409 |
6.370 |
-1.961 |
C6H5CHO |
benzaldehyde |
10.849 |
12.800 |
-1.952 |
BrCN |
Cyanogen bromide |
3.877 |
5.824 |
-1.947 |
H2Se |
Hydrogen selenide |
2.905 |
4.770 |
-1.865 |
CH3Br |
methyl bromide |
3.755 |
5.610 |
-1.855 |
CF3Br |
Bromotrifluoromethane |
3.796 |
5.650 |
-1.855 |
C6H4Cl2 |
1,3-dichlorobenzene |
11.884 |
13.729 |
-1.845 |
C9H20 |
Nonane |
15.588 |
17.370 |
-1.783 |
C6H15N |
triethylamine |
11.611 |
13.380 |
-1.769 |
C10H22 |
Decane |
17.333 |
19.100 |
-1.767 |
C2H4S |
Thiirane |
5.147 |
6.910 |
-1.762 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.739 |
6.499 |
-1.761 |
BeH2 |
beryllium dihydride |
2.580 |
4.340 |
-1.761 |
P |
Phosphorus atom |
1.898 |
3.630 |
-1.732 |
CH3SCH3 |
Dimethyl sulfide |
5.828 |
7.550 |
-1.722 |
CH3CH2CH2Br |
n-propyl bromide |
7.351 |
9.070 |
-1.719 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.784 |
6.499 |
-1.716 |
HBr |
hydrogen bromide |
1.918 |
3.616 |
-1.698 |
C24H12 |
Coronene |
40.804 |
42.499 |
-1.695 |
C2H6O2S |
Dimethyl sulfone |
6.706 |
8.401 |
-1.695 |
C2H5Br |
Ethyl bromide |
5.592 |
7.280 |
-1.689 |
CH3CH2SH |
ethanethiol |
5.755 |
7.380 |
-1.625 |
CH2ClCH2OH |
2-Chloroethanol |
5.259 |
6.880 |
-1.621 |
CF3Cl |
Methane, chlorotrifluoro- |
3.046 |
4.650 |
-1.604 |
CH3CH2SH |
ethanethiol |
5.806 |
7.380 |
-1.574 |
OCS |
Carbonyl sulfide |
3.529 |
5.090 |
-1.561 |
C4H5N |
Pyrrole |
6.417 |
7.940 |
-1.522 |
CH3CH2CH2CN |
Butanenitrile |
6.924 |
8.400 |
-1.476 |
C4H4O |
Furan |
5.779 |
7.230 |
-1.451 |
SeF6 |
Selenium hexafluoride |
3.870 |
5.320 |
-1.449 |
C6H12 |
hex-1-ene |
10.201 |
11.650 |
-1.449 |
C5H10O |
3-Pentanone |
8.522 |
9.930 |
-1.407 |
H2S |
Hydrogen sulfide |
2.231 |
3.631 |
-1.399 |
C6H6 |
Benzene |
8.564 |
9.959 |
-1.396 |
CHCCH2CH3 |
1-Butyne |
6.028 |
7.410 |
-1.382 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.591 |
7.969 |
-1.378 |
CH3Cl |
Methyl chloride |
3.048 |
4.416 |
-1.367 |
NH2CH2CH2CH3 |
1-Propanamine |
6.344 |
7.700 |
-1.356 |
C3H4N2 |
1H-Imidazole |
5.734 |
7.090 |
-1.356 |
C5H8O |
Cyclopentanone |
7.901 |
9.250 |
-1.348 |
AsH3 |
Arsine |
4.132 |
5.468 |
-1.336 |
CH2CHCHO |
Acrolein |
5.056 |
6.379 |
-1.323 |
CH3CH2COOH |
Propanoic Acid |
5.638 |
6.960 |
-1.322 |
O3 |
Ozone |
1.768 |
3.079 |
-1.311 |
C3H7OC3H7 |
di-n-propyl ether |
10.918 |
12.219 |
-1.301 |
C4H10O |
Methyl propyl ether |
7.563 |
8.860 |
-1.297 |
CF3CHF2 |
pentafluoroethane |
3.336 |
4.623 |
-1.288 |
CH2CHCH2CH2CH3 |
1-pentene |
8.374 |
9.650 |
-1.275 |
CH3CCH |
propyne |
4.286 |
5.550 |
-1.264 |
CH2CO |
Ketene |
3.158 |
4.400 |
-1.241 |
C3H7ONO |
Propyl nitrite |
7.259 |
8.500 |
-1.240 |
HCl |
Hydrogen chloride |
1.287 |
2.515 |
-1.228 |
SF6 |
Sulfur Hexafluoride |
3.263 |
4.490 |
-1.227 |
C3H7OC3H7 |
di-n-propyl ether |
11.021 |
12.219 |
-1.198 |
C4H8O2 |
Ethyl acetate |
7.430 |
8.620 |
-1.190 |
CH3SH |
Methanethiol |
4.007 |
5.186 |
-1.180 |
CH2CHCHO |
Acrolein |
5.200 |
6.379 |
-1.179 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.874 |
8.049 |
-1.175 |
SO2 |
Sulfur dioxide |
2.722 |
3.882 |
-1.161 |
N2H4 |
Hydrazine |
2.314 |
3.460 |
-1.146 |
C2N2 |
Cyanogen |
3.882 |
5.015 |
-1.133 |
CH3NO2 |
Methane, nitro- |
3.677 |
4.800 |
-1.123 |
C4H10O |
1-Butanol |
7.451 |
8.570 |
-1.118 |
HCOOC2H5 |
Ethyl formate |
5.774 |
6.880 |
-1.106 |
C2H2 |
Acetylene |
2.393 |
3.487 |
-1.094 |
CH2CHCH2CH3 |
1-Butene |
6.739 |
7.830 |
-1.091 |
SO3 |
Sulfur trioxide |
3.219 |
4.297 |
-1.079 |
C3F6 |
hexafluoropropene |
4.761 |
5.838 |
-1.078 |
C3H6O3 |
1,3,5-Trioxane |
5.951 |
7.020 |
-1.069 |
F2SO |
Thionyl Fluoride |
2.861 |
3.927 |
-1.066 |
NF3 |
Nitrogen trifluoride |
1.745 |
2.810 |
-1.065 |
CH3CH2CHO |
Propanal |
5.285 |
6.350 |
-1.065 |
C4H2 |
Diacetylene |
5.748 |
6.811 |
-1.063 |
NO2 |
Nitrogen dioxide |
1.856 |
2.910 |
-1.055 |
GeF4 |
Germanium tetrafluoride |
3.000 |
4.050 |
-1.050 |
CHONH2 |
formamide |
3.031 |
4.080 |
-1.049 |
CHONH2 |
formamide |
3.031 |
4.080 |
-1.049 |
C2H5CN |
ethyl cyanide |
5.206 |
6.240 |
-1.034 |
CH3CH2CH2CH3 |
Butane |
7.003 |
8.020 |
-1.017 |
CH3OCH3 |
Dimethyl ether |
4.159 |
5.160 |
-1.001 |
Si2H6 |
disilane |
8.411 |
9.410 |
-0.998 |
CH3CH2OH |
Ethanol |
4.117 |
5.112 |
-0.995 |
CH3COCH3 |
Acetone |
5.278 |
6.270 |
-0.991 |
CH2CHCH3 |
Propene |
4.998 |
5.990 |
-0.991 |
C2H4 |
Ethylene |
3.197 |
4.188 |
-0.990 |
C3H6 |
Cyclopropane |
4.651 |
5.640 |
-0.989 |
N2O |
Nitrous oxide |
2.037 |
2.998 |
-0.961 |
C2H4O |
Ethylene oxide |
3.491 |
4.431 |
-0.940 |
CHF3 |
Methane, trifluoro- |
1.864 |
2.801 |
-0.937 |
C3H7OH |
1-Propanol |
5.759 |
6.670 |
-0.911 |
HCOOH |
Formic acid |
2.432 |
3.319 |
-0.887 |
CH2F2 |
Methane, difluoro- |
1.894 |
2.761 |
-0.867 |
CH2CCH2 |
allene |
4.833 |
5.690 |
-0.857 |
HCOOH |
Formic acid |
2.471 |
3.319 |
-0.848 |
PF5 |
Phosphorus pentafluoride |
2.838 |
3.650 |
-0.812 |
NH3 |
Ammonia |
1.311 |
2.103 |
-0.792 |
CH3OH |
Methyl alcohol |
2.421 |
3.210 |
-0.788 |
CH3NH2 |
methyl amine |
2.971 |
3.754 |
-0.782 |
H2CO |
Formaldehyde |
1.995 |
2.770 |
-0.775 |
HCN |
Hydrogen cyanide |
1.835 |
2.593 |
-0.758 |
PH3 |
Phosphine |
3.484 |
4.237 |
-0.752 |
BF3 |
Borane, trifluoro- |
1.677 |
2.420 |
-0.742 |
CH3CN |
Acetonitrile |
3.539 |
4.280 |
-0.740 |
SiH4 |
Silane |
4.045 |
4.777 |
-0.732 |
O2 |
Oxygen diatomic |
0.843 |
1.562 |
-0.719 |
H2O |
Water |
0.786 |
1.501 |
-0.715 |
CO2 |
Carbon dioxide |
1.800 |
2.507 |
-0.707 |
C2H6 |
Ethane |
3.578 |
4.226 |
-0.649 |
NO |
Nitric oxide |
1.053 |
1.698 |
-0.645 |
O2 |
Oxygen diatomic |
0.917 |
1.562 |
-0.645 |
CH3F |
Methyl fluoride |
1.933 |
2.540 |
-0.607 |
C3H8 |
Propane |
5.323 |
5.921 |
-0.598 |
C2H6 |
Ethane |
3.645 |
4.226 |
-0.582 |
CH3CHO |
Acetaldehyde |
3.697 |
4.278 |
-0.581 |
F2 |
Fluorine diatomic |
0.618 |
1.160 |
-0.542 |
CO |
Carbon monoxide |
1.437 |
1.953 |
-0.516 |
B2H6 |
Diborane |
4.612 |
5.115 |
-0.503 |
N2 |
Nitrogen diatomic |
1.223 |
1.710 |
-0.487 |
CH4 |
Methane |
1.975 |
2.448 |
-0.473 |
HF |
Hydrogen fluoride |
0.372 |
0.800 |
-0.429 |
CO |
Carbon monoxide |
1.577 |
1.953 |
-0.376 |
GeH4 |
Germane |
4.416 |
4.770 |
-0.354 |
H2 |
Hydrogen diatomic |
0.451 |
0.787 |
-0.336 |
H2+ |
Hydrogen cation |
0.341 |
0.469 |
-0.129 |
N2 |
Nitrogen diatomic |
1.812 |
1.710 |
0.102 |
C10H8 |
Azulene |
16.829 |
15.520 |
1.309 |
CaO |
Calcium monoxide |
6.682 |
2.841 |
3.842 |