| species |
name |
calculated |
experimental |
difference |
| C4H8O2 |
Butanoic acid |
6.921 |
|
|
| C60 |
Buckminsterfullerene |
67.940 |
79.000 |
-11.060 |
| C16H10 |
Pyrene |
24.642 |
29.720 |
-5.078 |
| SiH3Cl |
chlorosilane |
4.529 |
9.113 |
-4.584 |
| ClF3 |
Chlorine trifluoride |
3.314 |
7.483 |
-4.170 |
| BBr3 |
Boron tribromide |
7.222 |
11.351 |
-4.129 |
| PBr3 |
Phosphorus tribromide |
10.269 |
14.380 |
-4.111 |
| C24H12 |
Coronene |
38.416 |
42.499 |
-4.083 |
| CSe2 |
Carbon diselenide |
7.233 |
11.269 |
-4.036 |
| CH2Br2 |
dibromomethane |
4.906 |
8.680 |
-3.774 |
| ClF3 |
Chlorine trifluoride |
3.733 |
7.483 |
-3.750 |
| (CH3)3CC(CH3)3 |
tetramethylbutane |
12.338 |
15.610 |
-3.272 |
| Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.670 |
17.886 |
-3.216 |
| GeCl4 |
Germanium Tetrachloride |
9.278 |
12.490 |
-3.212 |
| C10H8 |
naphthalene |
14.252 |
17.400 |
-3.148 |
| BCl3 |
Borane, trichloro- |
5.558 |
8.700 |
-3.142 |
| Br2 |
Bromine diatomic |
3.313 |
6.431 |
-3.119 |
| C10H22 |
Decane |
15.998 |
19.100 |
-3.102 |
| CH3CHBrCH3 |
i-propyl bromide |
6.565 |
9.600 |
-3.035 |
| C9H20 |
Nonane |
14.388 |
17.370 |
-2.982 |
| CH2CHCHCH2 |
1,3-Butadiene |
5.948 |
8.881 |
-2.933 |
| CCl3CHO |
trichloroacetaldehyde |
7.568 |
10.500 |
-2.932 |
| CCl4 |
Carbon tetrachloride |
7.123 |
10.002 |
-2.880 |
| Cl2CS |
Thiophosgene |
6.746 |
9.573 |
-2.827 |
| AsCl3 |
Arsenous trichloride |
8.578 |
11.370 |
-2.792 |
| CS2 |
Carbon disulfide |
5.986 |
8.749 |
-2.763 |
| C6H4Cl2 |
1,3-dichlorobenzene |
11.000 |
13.729 |
-2.729 |
| HCCCl |
Chloroacetylene |
3.385 |
6.070 |
-2.684 |
| C6H15N |
triethylamine |
10.698 |
13.380 |
-2.682 |
| CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
5.738 |
8.401 |
-2.663 |
| C6H5CHO |
benzaldehyde |
10.163 |
12.800 |
-2.637 |
| CHCl3 |
Chloroform |
5.552 |
8.129 |
-2.578 |
| CH2Cl2 |
Methylene chloride |
4.082 |
6.659 |
-2.577 |
| CH3CH2CH2Br |
n-propyl bromide |
6.529 |
9.070 |
-2.541 |
| BrCN |
Cyanogen bromide |
3.321 |
5.824 |
-2.503 |
| CH3Br |
methyl bromide |
3.134 |
5.610 |
-2.476 |
| C2H5Br |
Ethyl bromide |
4.878 |
7.280 |
-2.402 |
| HBr |
hydrogen bromide |
1.218 |
3.616 |
-2.397 |
| CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.606 |
8.000 |
-2.395 |
| H2Se |
Hydrogen selenide |
2.414 |
4.770 |
-2.356 |
| CF3Br |
Bromotrifluoromethane |
3.304 |
5.650 |
-2.346 |
| C6H12 |
hex-1-ene |
9.390 |
11.650 |
-2.260 |
| C6H6 |
Benzene |
7.849 |
9.959 |
-2.110 |
| C4H5N |
Pyrrole |
5.835 |
7.940 |
-2.105 |
| BeH2 |
beryllium dihydride |
2.244 |
4.340 |
-2.096 |
| CF2Cl2 |
difluorodichloromethane |
4.277 |
6.370 |
-2.094 |
| Cl2 |
Chlorine diatomic |
2.543 |
4.610 |
-2.067 |
| C3H7OC3H7 |
di-n-propyl ether |
10.154 |
12.219 |
-2.065 |
| CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.438 |
6.499 |
-2.061 |
| CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.455 |
6.499 |
-2.044 |
| C5H10O |
3-Pentanone |
7.932 |
9.930 |
-1.998 |
| CH3SCH3 |
Dimethyl sulfide |
5.571 |
7.550 |
-1.979 |
| CH2ClCH2OH |
2-Chloroethanol |
4.918 |
6.880 |
-1.962 |
| C3H7OC3H7 |
di-n-propyl ether |
10.259 |
12.219 |
-1.960 |
| CH2CHCH2CH2CH3 |
1-pentene |
7.696 |
9.650 |
-1.954 |
| CHCCH2CH3 |
1-Butyne |
5.471 |
7.410 |
-1.939 |
| C4H4O |
Furan |
5.304 |
7.230 |
-1.925 |
| P |
Phosphorus atom |
1.726 |
3.630 |
-1.904 |
| CH3CH2CH2CN |
Butanenitrile |
6.497 |
8.400 |
-1.903 |
| NH2CH2CH2CH3 |
1-Propanamine |
5.800 |
7.700 |
-1.899 |
| CH3CH2SH |
ethanethiol |
5.494 |
7.380 |
-1.886 |
| C2H4S |
Thiirane |
5.025 |
6.910 |
-1.885 |
| Si2H6 |
disilane |
7.542 |
9.410 |
-1.868 |
| CH3CH2SH |
ethanethiol |
5.514 |
7.380 |
-1.865 |
| C5H8O |
Cyclopentanone |
7.414 |
9.250 |
-1.836 |
| C4H10O |
Methyl propyl ether |
7.035 |
8.860 |
-1.825 |
| AsH3 |
Arsine |
3.649 |
5.468 |
-1.819 |
| C3H4N2 |
1H-Imidazole |
5.316 |
7.090 |
-1.774 |
| N2O4 |
Dinitrogen tetroxide |
4.736 |
6.495 |
-1.759 |
| C4H2 |
Diacetylene |
5.071 |
6.811 |
-1.740 |
| CF3Cl |
Methane, chlorotrifluoro- |
2.927 |
4.650 |
-1.723 |
| CH3CCH |
propyne |
3.845 |
5.550 |
-1.705 |
| CH2CHCHO |
Acrolein |
4.696 |
6.379 |
-1.683 |
| C4H10O |
1-Butanol |
6.913 |
8.570 |
-1.657 |
| CH2CHCH2CH3 |
1-Butene |
6.179 |
7.830 |
-1.651 |
| CH3CH2COOH |
Propanoic Acid |
5.311 |
6.960 |
-1.649 |
| CH3Cl |
Methyl chloride |
2.796 |
4.416 |
-1.620 |
| CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.446 |
8.049 |
-1.603 |
| C4H8O2 |
Ethyl acetate |
7.024 |
8.620 |
-1.596 |
| CH3CH2CH2CH3 |
Butane |
6.454 |
8.020 |
-1.566 |
| OCS |
Carbonyl sulfide |
3.532 |
5.090 |
-1.558 |
| H2S |
Hydrogen sulfide |
2.086 |
3.631 |
-1.545 |
| CH2CHCHO |
Acrolein |
4.871 |
6.379 |
-1.509 |
| HCl |
Hydrogen chloride |
1.010 |
2.515 |
-1.504 |
| C3H7ONO |
Propyl nitrite |
7.000 |
8.500 |
-1.500 |
| N2H4 |
Hydrazine |
1.971 |
3.460 |
-1.489 |
| CH3SOCH3 |
Dimethyl sulfoxide |
6.482 |
7.969 |
-1.488 |
| CH2CO |
Ketene |
2.951 |
4.400 |
-1.448 |
| CF3CHF2 |
pentafluoroethane |
3.176 |
4.623 |
-1.448 |
| C2H2 |
Acetylene |
2.051 |
3.487 |
-1.436 |
| CH3CH2CHO |
Propanal |
4.915 |
6.350 |
-1.435 |
| CH2CHCH3 |
Propene |
4.567 |
5.990 |
-1.423 |
| HCOOC2H5 |
Ethyl formate |
5.477 |
6.880 |
-1.403 |
| As4 |
Arsenic tetramer |
15.937 |
17.293 |
-1.356 |
| CH3COCH3 |
Acetone |
4.922 |
6.270 |
-1.348 |
| C2H5CN |
ethyl cyanide |
4.893 |
6.240 |
-1.347 |
| CH3SH |
Methanethiol |
3.842 |
5.186 |
-1.345 |
| C3H6O3 |
1,3,5-Trioxane |
5.681 |
7.020 |
-1.339 |
| SiH4 |
Silane |
3.441 |
4.777 |
-1.337 |
| C3H7OH |
1-Propanol |
5.336 |
6.670 |
-1.333 |
| C3H6 |
Cyclopropane |
4.308 |
5.640 |
-1.332 |
| C2H4 |
Ethylene |
2.881 |
4.188 |
-1.307 |
| CH3OCH3 |
Dimethyl ether |
3.863 |
5.160 |
-1.297 |
| CH3CH2OH |
Ethanol |
3.817 |
5.112 |
-1.295 |
| GeF4 |
Germanium tetrafluoride |
2.773 |
4.050 |
-1.277 |
| CHONH2 |
formamide |
2.804 |
4.080 |
-1.275 |
| CHONH2 |
formamide |
2.804 |
4.080 |
-1.275 |
| CH2CCH2 |
allene |
4.417 |
5.690 |
-1.273 |
| C2N2 |
Cyanogen |
3.762 |
5.015 |
-1.253 |
| C2H6O2S |
Dimethyl sulfone |
7.161 |
8.401 |
-1.239 |
| O3 |
Ozone |
1.841 |
3.079 |
-1.238 |
| C3F6 |
hexafluoropropene |
4.615 |
5.838 |
-1.223 |
| CH3NO2 |
Methane, nitro- |
3.585 |
4.800 |
-1.214 |
| SeF6 |
Selenium hexafluoride |
4.153 |
5.320 |
-1.167 |
| NH3 |
Ammonia |
0.969 |
2.103 |
-1.134 |
| PH3 |
Phosphine |
3.113 |
4.237 |
-1.124 |
| C2H4O |
Ethylene oxide |
3.331 |
4.431 |
-1.099 |
| CH3NH2 |
methyl amine |
2.665 |
3.754 |
-1.088 |
| GeH4 |
Germane |
3.686 |
4.770 |
-1.084 |
| CHF3 |
Methane, trifluoro- |
1.747 |
2.801 |
-1.054 |
| NO2 |
Nitrogen dioxide |
1.876 |
2.910 |
-1.035 |
| N2 |
Nitrogen diatomic |
0.677 |
1.710 |
-1.033 |
| C3H8 |
Propane |
4.898 |
5.921 |
-1.023 |
| HCOOH |
Formic acid |
2.312 |
3.319 |
-1.008 |
| CH2F2 |
Methane, difluoro- |
1.753 |
2.761 |
-1.007 |
| CH3OH |
Methyl alcohol |
2.239 |
3.210 |
-0.971 |
| C2H6 |
Ethane |
3.271 |
4.226 |
-0.955 |
| CH3CN |
Acetonitrile |
3.327 |
4.280 |
-0.952 |
| HCOOH |
Formic acid |
2.367 |
3.319 |
-0.952 |
| B2H6 |
Diborane |
4.164 |
5.115 |
-0.952 |
| N2O |
Nitrous oxide |
2.047 |
2.998 |
-0.951 |
| NF3 |
Nitrogen trifluoride |
1.864 |
2.810 |
-0.946 |
| BF3 |
Borane, trifluoro- |
1.477 |
2.420 |
-0.943 |
| H2CO |
Formaldehyde |
1.851 |
2.770 |
-0.918 |
| HCN |
Hydrogen cyanide |
1.686 |
2.593 |
-0.907 |
| C2H6 |
Ethane |
3.352 |
4.226 |
-0.874 |
| H2O |
Water |
0.656 |
1.501 |
-0.845 |
| CH3CHO |
Acetaldehyde |
3.434 |
4.278 |
-0.844 |
| SO2 |
Sulfur dioxide |
3.099 |
3.882 |
-0.783 |
| CH3F |
Methyl fluoride |
1.774 |
2.540 |
-0.766 |
| O2 |
Oxygen diatomic |
0.828 |
1.562 |
-0.734 |
| CO2 |
Carbon dioxide |
1.781 |
2.507 |
-0.727 |
| NO |
Nitric oxide |
1.040 |
1.698 |
-0.659 |
| CH4 |
Methane |
1.796 |
2.448 |
-0.652 |
| O2 |
Oxygen diatomic |
0.923 |
1.562 |
-0.639 |
| F2SO |
Thionyl Fluoride |
3.318 |
3.927 |
-0.609 |
| CO |
Carbon monoxide |
1.378 |
1.953 |
-0.575 |
| F2 |
Fluorine diatomic |
0.596 |
1.160 |
-0.565 |
| HF |
Hydrogen fluoride |
0.284 |
0.800 |
-0.517 |
| N2 |
Nitrogen diatomic |
1.202 |
1.710 |
-0.508 |
| PF5 |
Phosphorus pentafluoride |
3.182 |
3.650 |
-0.468 |
| CO |
Carbon monoxide |
1.585 |
1.953 |
-0.368 |
| SF6 |
Sulfur Hexafluoride |
4.273 |
4.490 |
-0.217 |
| SO3 |
Sulfur trioxide |
4.131 |
4.297 |
-0.166 |
| C10H8 |
Azulene |
15.731 |
15.520 |
0.211 |
| K |
Potassium atom |
48.679 |
43.400 |
5.279 |
| CaO |
Calcium monoxide |
15.499 |
2.841 |
12.658 |