| species |
name |
calculated |
experimental |
difference |
| C4H8O2 |
Butanoic acid |
3.898 |
|
|
| K |
Potassium atom |
5.287 |
43.400 |
-38.113 |
| C60 |
Buckminsterfullerene |
50.991 |
79.000 |
-28.009 |
| C24H12 |
Coronene |
27.991 |
42.499 |
-14.508 |
| C16H10 |
Pyrene |
17.309 |
29.720 |
-12.411 |
| Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
6.198 |
17.886 |
-11.688 |
| C10H22 |
Decane |
8.226 |
19.100 |
-10.874 |
| C9H20 |
Nonane |
7.384 |
17.370 |
-9.986 |
| As4 |
Arsenic tetramer |
7.670 |
17.293 |
-9.623 |
| (CH3)3CC(CH3)3 |
tetramethylbutane |
6.396 |
15.610 |
-9.214 |
| PBr3 |
Phosphorus tribromide |
5.208 |
14.380 |
-9.172 |
| C10H8 |
naphthalene |
9.486 |
17.400 |
-7.914 |
| C6H15N |
triethylamine |
5.578 |
13.380 |
-7.802 |
| BBr3 |
Boron tribromide |
3.710 |
11.351 |
-7.641 |
| CSe2 |
Carbon diselenide |
3.914 |
11.269 |
-7.356 |
| SiH3Cl |
chlorosilane |
2.002 |
9.113 |
-7.112 |
| C6H4Cl2 |
1,3-dichlorobenzene |
6.824 |
13.729 |
-6.905 |
| C3H7OC3H7 |
di-n-propyl ether |
5.347 |
12.219 |
-6.872 |
| AsCl3 |
Arsenous trichloride |
4.555 |
11.370 |
-6.815 |
| C3H7OC3H7 |
di-n-propyl ether |
5.427 |
12.219 |
-6.793 |
| C6H12 |
hex-1-ene |
4.989 |
11.650 |
-6.661 |
| C6H5CHO |
benzaldehyde |
6.492 |
12.800 |
-6.308 |
| CH2Br2 |
dibromomethane |
2.424 |
8.680 |
-6.256 |
| CCl4 |
Carbon tetrachloride |
3.759 |
10.002 |
-6.243 |
| Cl2CS |
Thiophosgene |
3.401 |
9.573 |
-6.172 |
| Si2H6 |
disilane |
3.243 |
9.410 |
-6.167 |
| CS2 |
Carbon disulfide |
2.789 |
8.749 |
-5.959 |
| BCl3 |
Borane, trichloro- |
2.741 |
8.700 |
-5.959 |
| C5H10O |
3-Pentanone |
4.265 |
9.930 |
-5.665 |
| ClF3 |
Chlorine trifluoride |
2.004 |
7.483 |
-5.479 |
| CH2CHCHCH2 |
1,3-Butadiene |
3.460 |
8.881 |
-5.420 |
| CHCl3 |
Chloroform |
2.844 |
8.129 |
-5.285 |
| CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
2.758 |
8.000 |
-5.243 |
| CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
3.227 |
8.401 |
-5.173 |
| C5H8O |
Cyclopentanone |
4.106 |
9.250 |
-5.144 |
| C4H10O |
Methyl propyl ether |
3.724 |
8.860 |
-5.136 |
| C6H6 |
Benzene |
4.910 |
9.959 |
-5.050 |
| C2H5Br |
Ethyl bromide |
2.345 |
7.280 |
-4.935 |
| CH3SCH3 |
Dimethyl sulfide |
2.627 |
7.550 |
-4.923 |
| CH3CH2CH2CN |
Butanenitrile |
3.493 |
8.400 |
-4.907 |
| C4H10O |
1-Butanol |
3.667 |
8.570 |
-4.902 |
| Br2 |
Bromine diatomic |
1.604 |
6.431 |
-4.827 |
| ClF3 |
Chlorine trifluoride |
2.665 |
7.483 |
-4.818 |
| CH3CH2SH |
ethanethiol |
2.564 |
7.380 |
-4.816 |
| CH3CH2CH2CH3 |
Butane |
3.215 |
8.020 |
-4.805 |
| CH3CH2SH |
ethanethiol |
2.579 |
7.380 |
-4.801 |
| C10H8 |
Azulene |
10.872 |
15.520 |
-4.648 |
| CH2Cl2 |
Methylene chloride |
2.016 |
6.659 |
-4.644 |
| NH2CH2CH2CH3 |
1-Propanamine |
3.069 |
7.700 |
-4.631 |
| C4H8O2 |
Ethyl acetate |
4.013 |
8.620 |
-4.607 |
| CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
3.473 |
8.049 |
-4.577 |
| C3H7ONO |
Propyl nitrite |
3.949 |
8.500 |
-4.551 |
| CH2CHCH2CH3 |
1-Butene |
3.291 |
7.830 |
-4.539 |
| C2H4S |
Thiirane |
2.393 |
6.910 |
-4.517 |
| CHCCH2CH3 |
1-Butyne |
2.928 |
7.410 |
-4.482 |
| C4H5N |
Pyrrole |
3.540 |
7.940 |
-4.400 |
| HCCCl |
Chloroacetylene |
1.746 |
6.070 |
-4.324 |
| CH2ClCH2OH |
2-Chloroethanol |
2.626 |
6.880 |
-4.254 |
| CH3SOCH3 |
Dimethyl sulfoxide |
3.720 |
7.969 |
-4.249 |
| CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.326 |
6.499 |
-4.173 |
| CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
2.341 |
6.499 |
-4.159 |
| CH3Br |
methyl bromide |
1.475 |
5.610 |
-4.135 |
| BrCN |
Cyanogen bromide |
1.763 |
5.824 |
-4.061 |
| C4H4O |
Furan |
3.209 |
7.230 |
-4.021 |
| CH3CH2COOH |
Propanoic Acid |
3.037 |
6.960 |
-3.923 |
| AsH3 |
Arsine |
1.573 |
5.468 |
-3.895 |
| CF2Cl2 |
difluorodichloromethane |
2.490 |
6.370 |
-3.881 |
| C3H7OH |
1-Propanol |
2.826 |
6.670 |
-3.844 |
| C3H4N2 |
1H-Imidazole |
3.251 |
7.090 |
-3.839 |
| C4H2 |
Diacetylene |
3.022 |
6.811 |
-3.788 |
| HCOOC2H5 |
Ethyl formate |
3.123 |
6.880 |
-3.758 |
| CH3CH2CHO |
Propanal |
2.594 |
6.350 |
-3.756 |
| C2H6O2S |
Dimethyl sulfone |
4.709 |
8.401 |
-3.692 |
| H2Se |
Hydrogen selenide |
1.095 |
4.770 |
-3.675 |
| CH2CHCHO |
Acrolein |
2.728 |
6.379 |
-3.651 |
| CH3COCH3 |
Acetone |
2.624 |
6.270 |
-3.646 |
| CF3Br |
Bromotrifluoromethane |
2.020 |
5.650 |
-3.631 |
| C2H5CN |
ethyl cyanide |
2.644 |
6.240 |
-3.596 |
| CH2CHCH3 |
Propene |
2.444 |
5.990 |
-3.545 |
| C3H6O3 |
1,3,5-Trioxane |
3.476 |
7.020 |
-3.543 |
| CH2CHCHO |
Acrolein |
2.842 |
6.379 |
-3.537 |
| C3H8 |
Propane |
2.401 |
5.921 |
-3.520 |
| CH3CCH |
propyne |
2.075 |
5.550 |
-3.475 |
| CH3SH |
Methanethiol |
1.734 |
5.186 |
-3.453 |
| C3H6 |
Cyclopropane |
2.221 |
5.640 |
-3.419 |
| Cl2 |
Chlorine diatomic |
1.202 |
4.610 |
-3.408 |
| GeH4 |
Germane |
1.399 |
4.770 |
-3.371 |
| OCS |
Carbonyl sulfide |
1.737 |
5.090 |
-3.353 |
| SiH4 |
Silane |
1.459 |
4.777 |
-3.318 |
| CH3OCH3 |
Dimethyl ether |
2.051 |
5.160 |
-3.109 |
| CH3Cl |
Methyl chloride |
1.323 |
4.416 |
-3.093 |
| CH2CCH2 |
allene |
2.601 |
5.690 |
-3.089 |
| CH3CH2OH |
Ethanol |
2.028 |
5.112 |
-3.084 |
| HBr |
hydrogen bromide |
0.532 |
3.616 |
-3.084 |
| B2H6 |
Diborane |
2.053 |
5.115 |
-3.062 |
| BeH2 |
beryllium dihydride |
1.347 |
4.340 |
-2.993 |
| PH3 |
Phosphine |
1.357 |
4.237 |
-2.880 |
| CF3Cl |
Methane, chlorotrifluoro- |
1.818 |
4.650 |
-2.832 |
| C2N2 |
Cyanogen |
2.221 |
5.015 |
-2.793 |
| P |
Phosphorus atom |
0.847 |
3.630 |
-2.783 |
| H2S |
Hydrogen sulfide |
0.856 |
3.631 |
-2.774 |
| CH2CO |
Ketene |
1.717 |
4.400 |
-2.683 |
| C2H4 |
Ethylene |
1.538 |
4.188 |
-2.650 |
| C2H6 |
Ethane |
1.587 |
4.226 |
-2.639 |
| C2H4O |
Ethylene oxide |
1.795 |
4.431 |
-2.636 |
| C2H6 |
Ethane |
1.606 |
4.226 |
-2.620 |
| CH3NO2 |
Methane, nitro- |
2.196 |
4.800 |
-2.604 |
| CH3CHO |
Acetaldehyde |
1.796 |
4.278 |
-2.482 |
| C3F6 |
hexafluoropropene |
3.357 |
5.838 |
-2.482 |
| CH3CN |
Acetonitrile |
1.808 |
4.280 |
-2.471 |
| CHONH2 |
formamide |
1.670 |
4.080 |
-2.410 |
| C2H2 |
Acetylene |
1.087 |
3.487 |
-2.400 |
| CHONH2 |
formamide |
1.691 |
4.080 |
-2.388 |
| CF3CHF2 |
pentafluoroethane |
2.237 |
4.623 |
-2.387 |
| CH3NH2 |
methyl amine |
1.449 |
3.754 |
-2.304 |
| SO2 |
Sulfur dioxide |
1.581 |
3.882 |
-2.301 |
| GeF4 |
Germanium tetrafluoride |
1.771 |
4.050 |
-2.278 |
| SeF6 |
Selenium hexafluoride |
3.046 |
5.320 |
-2.274 |
| N2H4 |
Hydrazine |
1.356 |
3.460 |
-2.104 |
| HCl |
Hydrogen chloride |
0.423 |
2.515 |
-2.092 |
| F2SO |
Thionyl Fluoride |
1.888 |
3.927 |
-2.039 |
| O3 |
Ozone |
1.060 |
3.079 |
-2.020 |
| CH3OH |
Methyl alcohol |
1.217 |
3.210 |
-1.993 |
| HCOOH |
Formic acid |
1.379 |
3.319 |
-1.940 |
| HCOOH |
Formic acid |
1.418 |
3.319 |
-1.901 |
| SO3 |
Sulfur trioxide |
2.450 |
4.297 |
-1.847 |
| H2CO |
Formaldehyde |
0.948 |
2.770 |
-1.821 |
| N2O |
Nitrous oxide |
1.242 |
2.998 |
-1.756 |
| NO2 |
Nitrogen dioxide |
1.165 |
2.910 |
-1.746 |
| CH2F2 |
Methane, difluoro- |
1.052 |
2.761 |
-1.709 |
| NF3 |
Nitrogen trifluoride |
1.102 |
2.810 |
-1.708 |
| HCN |
Hydrogen cyanide |
0.896 |
2.593 |
-1.697 |
| CHF3 |
Methane, trifluoro- |
1.124 |
2.801 |
-1.677 |
| CH4 |
Methane |
0.816 |
2.448 |
-1.632 |
| SF6 |
Sulfur Hexafluoride |
2.890 |
4.490 |
-1.600 |
| CH3F |
Methyl fluoride |
0.943 |
2.540 |
-1.597 |
| PF5 |
Phosphorus pentafluoride |
2.073 |
3.650 |
-1.577 |
| BF3 |
Borane, trifluoro- |
0.925 |
2.420 |
-1.495 |
| CO2 |
Carbon dioxide |
1.029 |
2.507 |
-1.478 |
| NH3 |
Ammonia |
0.650 |
2.103 |
-1.453 |
| CO |
Carbon monoxide |
0.690 |
1.953 |
-1.263 |
| NO |
Nitric oxide |
0.547 |
1.698 |
-1.151 |
| O2 |
Oxygen diatomic |
0.427 |
1.562 |
-1.135 |
| O2 |
Oxygen diatomic |
0.468 |
1.562 |
-1.094 |
| H2O |
Water |
0.417 |
1.501 |
-1.084 |
| N2 |
Nitrogen diatomic |
0.630 |
1.710 |
-1.081 |
| F2 |
Fluorine diatomic |
0.264 |
1.160 |
-0.896 |
| N2 |
Nitrogen diatomic |
0.889 |
1.710 |
-0.821 |
| HF |
Hydrogen fluoride |
0.176 |
0.800 |
-0.624 |
| CaO |
Calcium monoxide |
8.444 |
2.841 |
5.603 |