species |
name |
calculated |
experimental |
difference |
C4H8O2 |
Butanoic acid |
7.321 |
|
|
SiH3Cl |
chlorosilane |
5.007 |
9.113 |
-4.106 |
ClF3 |
Chlorine trifluoride |
3.971 |
7.483 |
-3.513 |
(CH3)3CC(CH3)3 |
tetramethylbutane |
12.696 |
15.610 |
-2.914 |
C10H22 |
Decane |
16.501 |
19.100 |
-2.599 |
C9H20 |
Nonane |
14.839 |
17.370 |
-2.532 |
C24H12 |
Coronene |
40.108 |
42.499 |
-2.391 |
C10H8 |
naphthalene |
15.063 |
17.400 |
-2.337 |
Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.810 |
17.886 |
-2.076 |
As4 |
Arsenic tetramer |
15.261 |
17.293 |
-2.032 |
C6H5CHO |
benzaldehyde |
10.769 |
12.800 |
-2.031 |
BCl3 |
Borane, trichloro- |
6.722 |
8.700 |
-1.978 |
N2 |
Nitrogen diatomic |
-0.228 |
1.710 |
-1.938 |
AsCl3 |
Arsenous trichloride |
9.444 |
11.370 |
-1.926 |
C6H12 |
hex-1-ene |
9.735 |
11.650 |
-1.915 |
HCCCl |
Chloroacetylene |
4.194 |
6.070 |
-1.876 |
CS2 |
Carbon disulfide |
6.885 |
8.749 |
-1.864 |
CSe2 |
Carbon diselenide |
9.431 |
11.269 |
-1.839 |
C2H6O2S |
Dimethyl sulfone |
6.657 |
8.401 |
-1.744 |
Si2H6 |
disilane |
7.714 |
9.410 |
-1.695 |
CH2Cl2 |
Methylene chloride |
5.018 |
6.659 |
-1.641 |
C5H10O |
3-Pentanone |
8.304 |
9.930 |
-1.626 |
C4H5N |
Pyrrole |
6.324 |
7.940 |
-1.615 |
CH3SCH3 |
Dimethyl sulfide |
5.944 |
7.550 |
-1.606 |
CH3CH2CH2CN |
Butanenitrile |
6.795 |
8.400 |
-1.605 |
CHCCH2CH3 |
1-Butyne |
5.824 |
7.410 |
-1.586 |
NH2CH2CH2CH3 |
1-Propanamine |
6.116 |
7.700 |
-1.584 |
C6H6 |
Benzene |
8.400 |
9.959 |
-1.560 |
CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.843 |
8.401 |
-1.558 |
C4H10O |
Methyl propyl ether |
7.312 |
8.860 |
-1.548 |
CCl4 |
Carbon tetrachloride |
8.471 |
10.002 |
-1.531 |
C2H4S |
Thiirane |
5.386 |
6.910 |
-1.524 |
C5H8O |
Cyclopentanone |
7.726 |
9.250 |
-1.524 |
CH3CH2SH |
ethanethiol |
5.874 |
7.380 |
-1.506 |
C4H4O |
Furan |
5.747 |
7.230 |
-1.483 |
CH3CH2SH |
ethanethiol |
5.897 |
7.380 |
-1.482 |
CH3SOCH3 |
Dimethyl sulfoxide |
6.511 |
7.969 |
-1.458 |
CHCl3 |
Chloroform |
6.732 |
8.129 |
-1.398 |
CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.114 |
6.499 |
-1.386 |
CH2CHCH2CH3 |
1-Butene |
6.448 |
7.830 |
-1.382 |
CH2Br2 |
dibromomethane |
7.303 |
8.680 |
-1.377 |
C6H4Cl2 |
1,3-dichlorobenzene |
12.353 |
13.729 |
-1.376 |
CH3CCH |
propyne |
4.183 |
5.550 |
-1.367 |
CH3CH2CH2CH3 |
Butane |
6.655 |
8.020 |
-1.364 |
C3H4N2 |
1H-Imidazole |
5.739 |
7.090 |
-1.351 |
C4H10O |
1-Butanol |
7.222 |
8.570 |
-1.348 |
CH2CHCHO |
Acrolein |
5.040 |
6.379 |
-1.339 |
CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.740 |
8.049 |
-1.309 |
CH2ClCH2OH |
2-Chloroethanol |
5.578 |
6.880 |
-1.302 |
CH3CH2COOH |
Propanoic Acid |
5.681 |
6.960 |
-1.279 |
N2O4 |
Dinitrogen tetroxide |
5.262 |
6.495 |
-1.233 |
C4H2 |
Diacetylene |
5.589 |
6.811 |
-1.222 |
C4H8O2 |
Ethyl acetate |
7.399 |
8.620 |
-1.221 |
P |
Phosphorus atom |
2.410 |
3.630 |
-1.220 |
CH2CHCHO |
Acrolein |
5.178 |
6.379 |
-1.201 |
Cl2 |
Chlorine diatomic |
3.420 |
4.610 |
-1.190 |
CH2CHCH3 |
Propene |
4.809 |
5.990 |
-1.181 |
CH3CH2CHO |
Propanal |
5.192 |
6.350 |
-1.158 |
BrCN |
Cyanogen bromide |
4.670 |
5.824 |
-1.154 |
C3H6 |
Cyclopropane |
4.507 |
5.640 |
-1.133 |
SiH4 |
Silane |
3.661 |
4.777 |
-1.117 |
C2H5Br |
Ethyl bromide |
6.164 |
7.280 |
-1.117 |
CH2CO |
Ketene |
3.293 |
4.400 |
-1.107 |
C2H2 |
Acetylene |
2.385 |
3.487 |
-1.102 |
CH3COCH3 |
Acetone |
5.187 |
6.270 |
-1.082 |
CH3Br |
methyl bromide |
4.532 |
5.610 |
-1.078 |
C2H5CN |
ethyl cyanide |
5.165 |
6.240 |
-1.075 |
C2H4 |
Ethylene |
3.119 |
4.188 |
-1.069 |
H2S |
Hydrogen sulfide |
2.565 |
3.631 |
-1.065 |
CH3OCH3 |
Dimethyl ether |
4.096 |
5.160 |
-1.064 |
HCOOC2H5 |
Ethyl formate |
5.817 |
6.880 |
-1.063 |
H2Se |
Hydrogen selenide |
3.711 |
4.770 |
-1.059 |
C3H7OH |
1-Propanol |
5.613 |
6.670 |
-1.057 |
CH3CH2OH |
Ethanol |
4.061 |
5.112 |
-1.051 |
CH3Cl |
Methyl chloride |
3.388 |
4.416 |
-1.028 |
CF2Cl2 |
difluorodichloromethane |
5.344 |
6.370 |
-1.026 |
AsH3 |
Arsine |
4.443 |
5.468 |
-1.025 |
N2H4 |
Hydrazine |
2.437 |
3.460 |
-1.023 |
O3 |
Ozone |
2.102 |
3.079 |
-0.977 |
SeF6 |
Selenium hexafluoride |
4.351 |
5.320 |
-0.969 |
OCS |
Carbonyl sulfide |
4.123 |
5.090 |
-0.967 |
C2N2 |
Cyanogen |
4.065 |
5.015 |
-0.950 |
C3H6O3 |
1,3,5-Trioxane |
6.072 |
7.020 |
-0.947 |
CH2CCH2 |
allene |
4.746 |
5.690 |
-0.944 |
CH3SH |
Methanethiol |
4.249 |
5.186 |
-0.937 |
C2H4O |
Ethylene oxide |
3.523 |
4.431 |
-0.908 |
B2H6 |
Diborane |
4.225 |
5.115 |
-0.890 |
CH3NO2 |
Methane, nitro- |
3.928 |
4.800 |
-0.871 |
C3H8 |
Propane |
5.062 |
5.921 |
-0.859 |
CF3Cl |
Methane, chlorotrifluoro- |
3.792 |
4.650 |
-0.858 |
PH3 |
Phosphine |
3.392 |
4.237 |
-0.844 |
HCl |
Hydrogen chloride |
1.703 |
2.515 |
-0.812 |
CF3Br |
Bromotrifluoromethane |
4.847 |
5.650 |
-0.803 |
CH3NH2 |
methyl amine |
2.956 |
3.754 |
-0.797 |
SO2 |
Sulfur dioxide |
3.109 |
3.882 |
-0.773 |
CH3OH |
Methyl alcohol |
2.477 |
3.210 |
-0.733 |
C2H6 |
Ethane |
3.494 |
4.226 |
-0.732 |
SO3 |
Sulfur trioxide |
3.571 |
4.297 |
-0.727 |
NH3 |
Ammonia |
1.381 |
2.103 |
-0.722 |
HBr |
hydrogen bromide |
2.899 |
3.616 |
-0.717 |
NO2 |
Nitrogen dioxide |
2.197 |
2.910 |
-0.713 |
Br2 |
Bromine diatomic |
5.726 |
6.431 |
-0.705 |
CH3CN |
Acetonitrile |
3.576 |
4.280 |
-0.704 |
HCOOH |
Formic acid |
2.620 |
3.319 |
-0.699 |
H2CO |
Formaldehyde |
2.083 |
2.770 |
-0.687 |
CF3CHF2 |
pentafluoroethane |
3.941 |
4.623 |
-0.682 |
HCN |
Hydrogen cyanide |
1.915 |
2.593 |
-0.678 |
HCOOH |
Formic acid |
2.669 |
3.319 |
-0.650 |
SF6 |
Sulfur Hexafluoride |
3.857 |
4.490 |
-0.633 |
N2O |
Nitrous oxide |
2.371 |
2.998 |
-0.627 |
CH3CHO |
Acetaldehyde |
3.670 |
4.278 |
-0.608 |
CH2F2 |
Methane, difluoro- |
2.161 |
2.761 |
-0.600 |
H2O |
Water |
0.925 |
1.501 |
-0.576 |
NF3 |
Nitrogen trifluoride |
2.239 |
2.810 |
-0.571 |
CHF3 |
Methane, trifluoro- |
2.259 |
2.801 |
-0.542 |
GeF4 |
Germanium tetrafluoride |
3.514 |
4.050 |
-0.536 |
CH4 |
Methane |
1.931 |
2.448 |
-0.517 |
CH3F |
Methyl fluoride |
2.054 |
2.540 |
-0.486 |
H2 |
Hydrogen diatomic |
0.367 |
0.787 |
-0.420 |
NO |
Nitric oxide |
1.282 |
1.698 |
-0.416 |
CO2 |
Carbon dioxide |
2.093 |
2.507 |
-0.414 |
CO |
Carbon monoxide |
1.548 |
1.953 |
-0.405 |
O2 |
Oxygen diatomic |
1.178 |
1.562 |
-0.384 |
C3F6 |
hexafluoropropene |
5.471 |
5.838 |
-0.367 |
PF5 |
Phosphorus pentafluoride |
3.294 |
3.650 |
-0.356 |
N2 |
Nitrogen diatomic |
1.394 |
1.710 |
-0.316 |
HF |
Hydrogen fluoride |
0.560 |
0.800 |
-0.241 |
GeH4 |
Germane |
4.556 |
4.770 |
-0.214 |
F2 |
Fluorine diatomic |
0.963 |
1.160 |
-0.198 |
H2+ |
Hydrogen cation |
0.302 |
0.469 |
-0.168 |
Ne |
Neon atom |
0.291 |
0.381 |
-0.090 |
K |
Potassium atom |
44.199 |
43.400 |
0.799 |
C10H8 |
Azulene |
16.554 |
15.520 |
1.034 |
CaO |
Calcium monoxide |
11.733 |
2.841 |
8.892 |