species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
6.674 |
|
|
C60 |
Buckminsterfullerene |
66.027 |
79.000 |
-12.973 |
ClF3 |
Chlorine trifluoride |
2.605 |
7.483 |
-4.879 |
SiH3Cl |
chlorosilane |
4.280 |
9.113 |
-4.834 |
ClF3 |
Chlorine trifluoride |
3.033 |
7.483 |
-4.451 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
13.684 |
17.886 |
-4.202 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
11.978 |
15.610 |
-3.632 |
C10H8 |
naphthalene |
13.769 |
17.400 |
-3.631 |
C10H22 |
Decane |
15.736 |
19.100 |
-3.364 |
CSe2 |
Carbon diselenide |
7.960 |
11.269 |
-3.309 |
C9H20 |
Nonane |
14.137 |
17.370 |
-3.233 |
C6H5CHO |
benzaldehyde |
9.680 |
12.800 |
-3.121 |
AsCl3 |
Arsenous trichloride |
8.284 |
11.370 |
-3.086 |
CH2Br2 |
dibromomethane |
5.831 |
8.680 |
-2.849 |
BCl3 |
Borane, trichloro- |
5.880 |
8.700 |
-2.820 |
CS2 |
Carbon disulfide |
5.947 |
8.749 |
-2.802 |
C6H4Cl2 |
1,3-dichlorobenzene |
10.976 |
13.729 |
-2.753 |
As4 |
Arsenic tetramer |
14.574 |
17.293 |
-2.719 |
HCCCl |
Chloroacetylene |
3.425 |
6.070 |
-2.645 |
CCl4 |
Carbon tetrachloride |
7.380 |
10.002 |
-2.622 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.786 |
8.401 |
-2.615 |
C6H12 |
hex-1-ene |
9.138 |
11.650 |
-2.512 |
C6H6 |
Benzene |
7.506 |
9.959 |
-2.453 |
C2H6O2S |
Dimethyl sulfone |
5.950 |
8.401 |
-2.451 |
CH2Cl2 |
Methylene chloride |
4.248 |
6.659 |
-2.411 |
C4H5N |
Pyrrole |
5.530 |
7.940 |
-2.410 |
CHCl3 |
Chloroform |
5.784 |
8.129 |
-2.345 |
Si2H6 |
disilane |
7.082 |
9.410 |
-2.328 |
CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.692 |
8.000 |
-2.308 |
Br2 |
Bromine diatomic |
4.135 |
6.431 |
-2.296 |
C5H10O |
3-Pentanone |
7.684 |
9.930 |
-2.246 |
CH3SCH3 |
Dimethyl sulfide |
5.342 |
7.550 |
-2.208 |
C4H4O |
Furan |
5.030 |
7.230 |
-2.200 |
N2O4 |
Dinitrogen tetroxide |
4.309 |
6.495 |
-2.186 |
CH3CH2CH2CN |
Butanenitrile |
6.243 |
8.400 |
-2.157 |
CHCCH2CH3 |
1-Butyne |
5.263 |
7.410 |
-2.147 |
CH3CH2SH |
ethanethiol |
5.266 |
7.380 |
-2.114 |
BrCN |
Cyanogen bromide |
3.711 |
5.824 |
-2.113 |
C3H4N2 |
1H-Imidazole |
5.002 |
7.090 |
-2.088 |
CH3CH2SH |
ethanethiol |
5.295 |
7.380 |
-2.085 |
C2H4S |
Thiirane |
4.825 |
6.910 |
-2.085 |
BeH2 |
beryllium dihydride |
2.276 |
4.340 |
-2.065 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.451 |
6.499 |
-2.049 |
CF3Br |
Bromotrifluoromethane |
3.605 |
5.650 |
-2.046 |
C5H8O |
Cyclopentanone |
7.207 |
9.250 |
-2.043 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.458 |
6.499 |
-2.041 |
C2H5Br |
Ethyl bromide |
5.239 |
7.280 |
-2.041 |
CH3SOCH3 |
Dimethyl sulfoxide |
5.930 |
7.969 |
-2.039 |
NH2CH2CH2CH3 |
1-Propanamine |
5.664 |
7.700 |
-2.036 |
CF2Cl2 |
difluorodichloromethane |
4.354 |
6.370 |
-2.016 |
Cl2 |
Chlorine diatomic |
2.598 |
4.610 |
-2.012 |
C4H2 |
Diacetylene |
4.801 |
6.811 |
-2.010 |
CH3Br |
methyl bromide |
3.604 |
5.610 |
-2.006 |
C4H10O |
Methyl propyl ether |
6.880 |
8.860 |
-1.980 |
CH2CHCHO |
Acrolein |
4.419 |
6.379 |
-1.960 |
SeF6 |
Selenium hexafluoride |
3.372 |
5.320 |
-1.948 |
CH2ClCH2OH |
2-Chloroethanol |
4.950 |
6.880 |
-1.930 |
H2Se |
Hydrogen selenide |
2.843 |
4.770 |
-1.927 |
N2 |
Nitrogen diatomic |
-0.188 |
1.710 |
-1.898 |
SF6 |
Sulfur Hexafluoride |
2.601 |
4.490 |
-1.889 |
CH3CCH |
propyne |
3.662 |
5.550 |
-1.888 |
P |
Phosphorus atom |
1.760 |
3.630 |
-1.870 |
CH2CHCH2CH3 |
1-Butene |
5.961 |
7.830 |
-1.869 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.181 |
8.049 |
-1.868 |
CH2CHCHO |
Acrolein |
4.566 |
6.379 |
-1.814 |
C4H8O2 |
Ethyl acetate |
6.817 |
8.620 |
-1.803 |
CF3Cl |
Methane, chlorotrifluoro- |
2.863 |
4.650 |
-1.787 |
CH3CH2CH2CH3 |
Butane |
6.274 |
8.020 |
-1.746 |
OCS |
Carbonyl sulfide |
3.358 |
5.090 |
-1.732 |
AsH3 |
Arsine |
3.764 |
5.468 |
-1.704 |
CH2CO |
Ketene |
2.705 |
4.400 |
-1.695 |
HBr |
hydrogen bromide |
1.922 |
3.616 |
-1.694 |
CF3CHF2 |
pentafluoroethane |
2.940 |
4.623 |
-1.684 |
CH3CH2CHO |
Propanal |
4.700 |
6.350 |
-1.650 |
HCOOC2H5 |
Ethyl formate |
5.256 |
6.880 |
-1.624 |
CH2CHCH3 |
Propene |
4.378 |
5.990 |
-1.611 |
H2S |
Hydrogen sulfide |
2.034 |
3.631 |
-1.597 |
C2H2 |
Acetylene |
1.892 |
3.487 |
-1.595 |
C2N2 |
Cyanogen |
3.439 |
5.015 |
-1.576 |
SiH4 |
Silane |
3.203 |
4.777 |
-1.575 |
C3F6 |
hexafluoropropene |
4.265 |
5.838 |
-1.573 |
C2H5CN |
ethyl cyanide |
4.668 |
6.240 |
-1.572 |
CH3Cl |
Methyl chloride |
2.863 |
4.416 |
-1.553 |
CH3COCH3 |
Acetone |
4.724 |
6.270 |
-1.546 |
Xe |
Xenon atom |
2.464 |
4.005 |
-1.541 |
C3H6O3 |
1,3,5-Trioxane |
5.479 |
7.020 |
-1.541 |
CH2CCH2 |
allene |
4.188 |
5.690 |
-1.502 |
CH3SH |
Methanethiol |
3.690 |
5.186 |
-1.496 |
C3H6 |
Cyclopropane |
4.167 |
5.640 |
-1.473 |
C3H7OH |
1-Propanol |
5.208 |
6.670 |
-1.462 |
C2H4 |
Ethylene |
2.729 |
4.188 |
-1.459 |
N2H4 |
Hydrazine |
2.014 |
3.460 |
-1.446 |
SO2 |
Sulfur dioxide |
2.454 |
3.882 |
-1.429 |
CH3NO2 |
Methane, nitro- |
3.372 |
4.800 |
-1.428 |
O3 |
Ozone |
1.663 |
3.079 |
-1.416 |
CH3OCH3 |
Dimethyl ether |
3.746 |
5.160 |
-1.414 |
SO3 |
Sulfur trioxide |
2.891 |
4.297 |
-1.406 |
PF5 |
Phosphorus pentafluoride |
2.251 |
3.650 |
-1.398 |
CH3CH2OH |
Ethanol |
3.728 |
5.112 |
-1.385 |
GeF4 |
Germanium tetrafluoride |
2.696 |
4.050 |
-1.354 |
HCl |
Hydrogen chloride |
1.189 |
2.515 |
-1.325 |
PH3 |
Phosphine |
2.959 |
4.237 |
-1.277 |
NO2 |
Nitrogen dioxide |
1.640 |
2.910 |
-1.270 |
N2O |
Nitrous oxide |
1.770 |
2.998 |
-1.227 |
C2H4O |
Ethylene oxide |
3.205 |
4.431 |
-1.226 |
CHF3 |
Methane, trifluoro- |
1.584 |
2.801 |
-1.217 |
HCOOH |
Formic acid |
2.121 |
3.319 |
-1.198 |
C3H8 |
Propane |
4.748 |
5.921 |
-1.173 |
CH3CN |
Acetonitrile |
3.127 |
4.280 |
-1.152 |
HCOOH |
Formic acid |
2.178 |
3.319 |
-1.142 |
CH3NH2 |
methyl amine |
2.619 |
3.754 |
-1.135 |
CH2F2 |
Methane, difluoro- |
1.661 |
2.761 |
-1.100 |
NH3 |
Ammonia |
1.010 |
2.103 |
-1.093 |
B2H6 |
Diborane |
4.043 |
5.115 |
-1.073 |
NF3 |
Nitrogen trifluoride |
1.742 |
2.810 |
-1.068 |
HCN |
Hydrogen cyanide |
1.535 |
2.593 |
-1.059 |
H2CO |
Formaldehyde |
1.721 |
2.770 |
-1.049 |
CH3OH |
Methyl alcohol |
2.182 |
3.210 |
-1.027 |
CH3CHO |
Acetaldehyde |
3.266 |
4.278 |
-1.012 |
C2H6 |
Ethane |
3.248 |
4.226 |
-0.979 |
CO2 |
Carbon dioxide |
1.557 |
2.507 |
-0.950 |
GeH4 |
Germane |
3.889 |
4.770 |
-0.881 |
H2O |
Water |
0.638 |
1.501 |
-0.863 |
CH3F |
Methyl fluoride |
1.718 |
2.540 |
-0.822 |
NO |
Nitric oxide |
0.891 |
1.698 |
-0.807 |
O2 |
Oxygen diatomic |
0.802 |
1.562 |
-0.760 |
CH4 |
Methane |
1.732 |
2.448 |
-0.716 |
CO |
Carbon monoxide |
1.258 |
1.953 |
-0.695 |
N2 |
Nitrogen diatomic |
1.031 |
1.710 |
-0.679 |
F2 |
Fluorine diatomic |
0.484 |
1.160 |
-0.676 |
HF |
Hydrogen fluoride |
0.262 |
0.800 |
-0.538 |
Ne |
Neon atom |
0.018 |
0.381 |
-0.363 |
C10H8 |
Azulene |
15.173 |
15.520 |
-0.347 |
CaO |
Calcium monoxide |
13.675 |
2.841 |
10.834 |
K |
Potassium atom |
54.917 |
43.400 |
11.517 |