| species |
name |
calculated |
experimental |
difference |
| C4H8O2 |
Butanoic acid |
7.071 |
|
|
| C60 |
Buckminsterfullerene |
69.451 |
79.000 |
-9.549 |
| SiH3Cl |
chlorosilane |
4.465 |
9.113 |
-4.648 |
| C16H10 |
Pyrene |
25.215 |
29.720 |
-4.505 |
| ClF3 |
Chlorine trifluoride |
3.024 |
7.483 |
-4.460 |
| ClF3 |
Chlorine trifluoride |
3.543 |
7.483 |
-3.940 |
| C14H10 |
Anthracene |
22.844 |
26.700 |
-3.856 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
6.202 |
10.000 |
-3.798 |
| Li |
Lithium atom |
20.575 |
24.330 |
-3.755 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
6.268 |
10.000 |
-3.732 |
| Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
14.161 |
17.886 |
-3.725 |
| TiCl4 |
Titanium tetrachloride |
11.419 |
15.001 |
-3.582 |
| PBr3 |
Phosphorus tribromide |
11.082 |
14.380 |
-3.298 |
| C24H12 |
Coronene |
39.309 |
42.499 |
-3.190 |
| (CH3)3CC(CH3)3 |
tetramethylbutane |
12.507 |
15.610 |
-3.103 |
| CSe2 |
Carbon diselenide |
8.329 |
11.269 |
-2.940 |
| CHBr3 |
bromoform |
8.915 |
11.840 |
-2.925 |
| GeCl4 |
Germanium Tetrachloride |
9.608 |
12.490 |
-2.883 |
| C10H22 |
Decane |
16.282 |
19.100 |
-2.818 |
| CH2ClCHCl2 |
1,1,2-trichloroethane |
7.453 |
10.260 |
-2.807 |
| AsCl3 |
Arsenous trichloride |
8.568 |
11.370 |
-2.802 |
| CH2CHCHCH2 |
1,3-Butadiene |
6.094 |
8.881 |
-2.787 |
| C10H8 |
naphthalene |
14.629 |
17.400 |
-2.771 |
| BCl3 |
Borane, trichloro- |
5.969 |
8.700 |
-2.731 |
| C9H20 |
Nonane |
14.640 |
17.370 |
-2.730 |
| CCl3CHO |
trichloroacetaldehyde |
7.855 |
10.500 |
-2.645 |
| Cl2CS |
Thiophosgene |
7.016 |
9.573 |
-2.556 |
| C6H15N |
triethylamine |
10.836 |
13.380 |
-2.544 |
| CS2 |
Carbon disulfide |
6.231 |
8.749 |
-2.518 |
| C6H5OCH3 |
Anisole |
10.601 |
13.100 |
-2.498 |
| As4 |
Arsenic tetramer |
14.884 |
17.293 |
-2.409 |
| C6H5CHCH2 |
Styrene |
12.019 |
14.409 |
-2.390 |
| C6H5CHO |
benzaldehyde |
10.413 |
12.800 |
-2.388 |
| HCCCl |
Chloroacetylene |
3.719 |
6.070 |
-2.350 |
| CH2Br2 |
dibromomethane |
6.355 |
8.680 |
-2.325 |
| CH3CHBrCH3 |
i-propyl bromide |
7.277 |
9.600 |
-2.323 |
| CH2Cl2 |
Methylene chloride |
4.342 |
6.659 |
-2.318 |
| BBr3 |
Boron tribromide |
9.044 |
11.351 |
-2.307 |
| CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.107 |
8.401 |
-2.293 |
| C2H3Br |
vinyl bromide |
5.355 |
7.590 |
-2.235 |
| C8H18 |
Octane |
13.004 |
15.239 |
-2.235 |
| C6H4Cl2 |
1,3-dichlorobenzene |
11.532 |
13.729 |
-2.198 |
| C6H5OH |
phenol |
8.784 |
10.909 |
-2.126 |
| CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
5.888 |
8.000 |
-2.113 |
| C6H5Cl |
chlorobenzene |
9.753 |
11.861 |
-2.107 |
| C6H5NH2 |
aniline |
9.480 |
11.581 |
-2.101 |
| C6H12 |
hex-1-ene |
9.563 |
11.650 |
-2.088 |
| CHFCl2 |
fluorodichloromethane |
4.524 |
6.611 |
-2.086 |
| Si2H6 |
disilane |
7.346 |
9.410 |
-2.064 |
| C6H5F |
Fluorobenzene |
8.159 |
10.200 |
-2.041 |
| C6H12 |
Cyclohexane |
8.969 |
11.000 |
-2.031 |
| BeH2 |
beryllium dihydride |
2.318 |
4.340 |
-2.022 |
| C7H16 |
heptane |
11.373 |
13.371 |
-1.998 |
| C6H5CH3 |
toluene |
9.902 |
11.861 |
-1.958 |
| C2H6O2S |
Dimethyl sulfone |
6.445 |
8.401 |
-1.956 |
| C10H16 |
adamantane |
13.995 |
15.930 |
-1.934 |
| C3H7OC3H7 |
di-n-propyl ether |
10.286 |
12.219 |
-1.933 |
| CH3SCH3 |
Dimethyl sulfide |
5.618 |
7.550 |
-1.932 |
| Cl2 |
Chlorine diatomic |
2.684 |
4.610 |
-1.926 |
| C6H4O2 |
parabenzoquinone |
9.317 |
11.229 |
-1.913 |
| C4H5N |
Pyrrole |
6.031 |
7.940 |
-1.908 |
| C6H10O |
cyclohexanone |
9.167 |
11.061 |
-1.894 |
| C12H10 |
biphenyl |
17.777 |
19.640 |
-1.863 |
| C2H4S |
Thiirane |
5.062 |
6.910 |
-1.848 |
| CH3CH2SH |
ethanethiol |
5.536 |
7.380 |
-1.843 |
| C3H7OC3H7 |
di-n-propyl ether |
10.384 |
12.219 |
-1.835 |
| CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.670 |
6.499 |
-1.830 |
| C5H10O |
3-Pentanone |
8.109 |
9.930 |
-1.821 |
| CH2CHCH2CH2CH3 |
1-pentene |
7.833 |
9.650 |
-1.816 |
| C2H8N2 |
Ethylenediamine |
5.392 |
7.200 |
-1.809 |
| CH3CH2SH |
ethanethiol |
5.575 |
7.380 |
-1.805 |
| CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.702 |
6.499 |
-1.797 |
| P |
Phosphorus atom |
1.835 |
3.630 |
-1.795 |
| CH3CH2CH2Br |
n-propyl bromide |
7.288 |
9.070 |
-1.782 |
| CHCCH2CH3 |
1-Butyne |
5.630 |
7.410 |
-1.780 |
| CH3CH2CH2CN |
Butanenitrile |
6.623 |
8.400 |
-1.777 |
| C3H8O2 |
Methane, dimethoxy- |
5.925 |
7.700 |
-1.775 |
| C5H11N |
Piperidine |
8.558 |
10.320 |
-1.762 |
| CF2Cl2 |
difluorodichloromethane |
4.610 |
6.370 |
-1.761 |
| CH2ClCH2OH |
2-Chloroethanol |
5.120 |
6.880 |
-1.760 |
| N2O4 |
Dinitrogen tetroxide |
4.739 |
6.495 |
-1.756 |
| C4H4O |
Furan |
5.481 |
7.230 |
-1.749 |
| C4H10O |
Methyl propyl ether |
7.131 |
8.860 |
-1.729 |
| Br2 |
Bromine diatomic |
4.704 |
6.431 |
-1.727 |
| NH2CH2CH2CH3 |
1-Propanamine |
5.973 |
7.700 |
-1.727 |
| CH2CHCH2CH2CH3 |
1-pentene |
7.929 |
9.650 |
-1.721 |
| C5H11N |
Piperidine |
8.610 |
10.320 |
-1.709 |
| C5H8O |
Cyclopentanone |
7.553 |
9.250 |
-1.697 |
| BrCN |
Cyanogen bromide |
4.127 |
5.824 |
-1.696 |
| C5H10 |
Cyclopentane |
7.476 |
9.170 |
-1.694 |
| CH3Br |
methyl bromide |
3.932 |
5.610 |
-1.678 |
| H2Se |
Hydrogen selenide |
3.096 |
4.770 |
-1.674 |
| C2H5Br |
Ethyl bromide |
5.629 |
7.280 |
-1.651 |
| CH3COCH2CH3 |
2-Butanone |
6.561 |
8.190 |
-1.629 |
| C3H4N2 |
1H-Imidazole |
5.475 |
7.090 |
-1.615 |
| C3H8O2 |
Methane, dimethoxy- |
6.105 |
7.700 |
-1.594 |
| C4H6O2 |
2,3-Butanedione |
6.630 |
8.201 |
-1.570 |
| CH3CCH |
propyne |
3.988 |
5.550 |
-1.562 |
| CH2CHCHO |
Acrolein |
4.826 |
6.379 |
-1.553 |
| C3H7NO |
dimethylformamide |
6.263 |
7.809 |
-1.547 |
| CH2CHCH2CH3 |
1-Butene |
6.297 |
7.830 |
-1.533 |
| C4H10O |
1-Butanol |
7.041 |
8.570 |
-1.529 |
| CH3CH2COOH |
Propanoic Acid |
5.441 |
6.960 |
-1.520 |
| C4H2 |
Diacetylene |
5.298 |
6.811 |
-1.513 |
| CH3CH(CH3)CH3 |
Isobutane |
6.518 |
8.009 |
-1.491 |
| CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.571 |
8.049 |
-1.478 |
| C4H8O2 |
Ethyl acetate |
7.144 |
8.620 |
-1.476 |
| AsH3 |
Arsine |
3.995 |
5.468 |
-1.473 |
| CH3CH2CH2CH3 |
Butane |
6.550 |
8.020 |
-1.469 |
| H2S |
Hydrogen sulfide |
2.170 |
3.631 |
-1.460 |
| CH3Cl |
Methyl chloride |
2.970 |
4.416 |
-1.446 |
| CF3Br |
Bromotrifluoromethane |
4.205 |
5.650 |
-1.446 |
| SiH4 |
Silane |
3.346 |
4.777 |
-1.432 |
| C3H7ONO |
Propyl nitrite |
7.074 |
8.500 |
-1.426 |
| OCS |
Carbonyl sulfide |
3.672 |
5.090 |
-1.418 |
| CH2CHCHO |
Acrolein |
4.972 |
6.379 |
-1.407 |
| C3F8 |
perfluoropropane |
5.120 |
6.525 |
-1.404 |
| CF3Cl |
Methane, chlorotrifluoro- |
3.252 |
4.650 |
-1.398 |
| HBr |
hydrogen bromide |
2.224 |
3.616 |
-1.392 |
| CH2FCl |
fluorochloromethane |
3.122 |
4.509 |
-1.387 |
| CH2CO |
Ketene |
3.037 |
4.400 |
-1.363 |
| C3H7ONO |
Propyl nitrite |
7.147 |
8.500 |
-1.353 |
| Cl |
Chlorine atom |
0.832 |
2.180 |
-1.348 |
| CH2CHCH3 |
Propene |
4.665 |
5.990 |
-1.324 |
| C3H5Cl |
1-Propene, 3-chloro- |
6.085 |
7.400 |
-1.315 |
| CH3CH2CHO |
Propanal |
5.038 |
6.350 |
-1.311 |
| HCOOC2H5 |
Ethyl formate |
5.578 |
6.880 |
-1.303 |
| CH3SH |
Methanethiol |
3.895 |
5.186 |
-1.291 |
| HCl |
Hydrogen chloride |
1.257 |
2.515 |
-1.257 |
| C2H5CN |
ethyl cyanide |
5.002 |
6.240 |
-1.238 |
| N2H4 |
Hydrazine |
2.226 |
3.460 |
-1.234 |
| C2H4 |
Ethylene |
2.955 |
4.188 |
-1.232 |
| CHF2Cl |
difluorochloromethane |
3.218 |
4.440 |
-1.221 |
| C3H7OH |
1-Propanol |
5.450 |
6.670 |
-1.220 |
| C3H7OH |
1-Propanol |
5.457 |
6.670 |
-1.213 |
| SeF6 |
Selenium hexafluoride |
4.112 |
5.320 |
-1.208 |
| PH3 |
Phosphine |
3.057 |
4.237 |
-1.180 |
| CH2CCH2 |
allene |
4.528 |
5.690 |
-1.162 |
| CHONH2 |
formamide |
2.934 |
4.080 |
-1.146 |
| CHONH2 |
formamide |
2.934 |
4.080 |
-1.146 |
| O3 |
Ozone |
1.937 |
3.079 |
-1.142 |
| C2N2 |
Cyanogen |
3.878 |
5.015 |
-1.137 |
| CH3NO2 |
Methane, nitro- |
3.689 |
4.800 |
-1.111 |
| C2F6 |
hexafluoroethane |
3.558 |
4.668 |
-1.110 |
| CF3CHF2 |
pentafluoroethane |
3.521 |
4.623 |
-1.102 |
| CF3CH2F |
1,1,1,2-tetrafluoroethane |
3.485 |
4.549 |
-1.065 |
| Ar |
Argon atom |
0.605 |
1.664 |
-1.059 |
| C2H4O |
Ethylene oxide |
3.380 |
4.431 |
-1.051 |
| SO2 |
Sulfur dioxide |
2.865 |
3.882 |
-1.017 |
| B |
Boron atom |
2.025 |
3.030 |
-1.005 |
| SO3 |
Sulfur trioxide |
3.338 |
4.297 |
-0.959 |
| SF6 |
Sulfur Hexafluoride |
3.539 |
4.490 |
-0.951 |
| C3H8 |
Propane |
4.973 |
5.921 |
-0.948 |
| B2H6 |
Diborane |
4.174 |
5.115 |
-0.941 |
| CH3NH2 |
methyl amine |
2.818 |
3.754 |
-0.935 |
| NO2 |
Nitrogen dioxide |
1.981 |
2.910 |
-0.929 |
| HCOOH |
Formic acid |
2.407 |
3.319 |
-0.912 |
| F2SO |
Thionyl Fluoride |
3.021 |
3.927 |
-0.906 |
| N2O |
Nitrous oxide |
2.104 |
2.998 |
-0.894 |
| C2H6 |
Ethane |
3.339 |
4.226 |
-0.888 |
| NH3 |
Ammonia |
1.215 |
2.103 |
-0.888 |
| CH3OH |
Methyl alcohol |
2.324 |
3.210 |
-0.885 |
| CH3CN |
Acetonitrile |
3.417 |
4.280 |
-0.862 |
| HCOOH |
Formic acid |
2.458 |
3.319 |
-0.861 |
| C3F6 |
hexafluoropropene |
4.983 |
5.838 |
-0.856 |
| GeF4 |
Germanium tetrafluoride |
3.195 |
4.050 |
-0.854 |
| HCN |
Hydrogen cyanide |
1.752 |
2.593 |
-0.841 |
| NF3 |
Nitrogen trifluoride |
1.973 |
2.810 |
-0.837 |
| H2CO |
Formaldehyde |
1.945 |
2.770 |
-0.824 |
| CHF3 |
Methane, trifluoro- |
1.983 |
2.801 |
-0.818 |
| C2H6 |
Ethane |
3.411 |
4.226 |
-0.815 |
| CH2F2 |
Methane, difluoro- |
1.945 |
2.761 |
-0.815 |
| CH3CHO |
Acetaldehyde |
3.531 |
4.278 |
-0.748 |
| H2O |
Water |
0.759 |
1.501 |
-0.742 |
| C3H2N2 |
Malononitrile |
5.056 |
5.790 |
-0.734 |
| C2H5F |
fluoroethane |
3.453 |
4.164 |
-0.711 |
| PF5 |
Phosphorus pentafluoride |
2.962 |
3.650 |
-0.688 |
| CO2 |
Carbon dioxide |
1.852 |
2.507 |
-0.655 |
| CH3F |
Methyl fluoride |
1.902 |
2.540 |
-0.638 |
| CH4 |
Methane |
1.840 |
2.448 |
-0.608 |
| O2 |
Oxygen diatomic |
0.967 |
1.562 |
-0.595 |
| FCN |
Cyanogen fluoride |
1.968 |
2.550 |
-0.582 |
| GeH4 |
Germane |
4.199 |
4.770 |
-0.571 |
| NO |
Nitric oxide |
1.130 |
1.698 |
-0.568 |
| CO |
Carbon monoxide |
1.420 |
1.953 |
-0.533 |
| O2 |
Oxygen diatomic |
1.035 |
1.562 |
-0.527 |
| B3N3H6 |
borazine |
7.492 |
8.000 |
-0.508 |
| N2 |
Nitrogen diatomic |
1.273 |
1.710 |
-0.437 |
| F2 |
Fluorine diatomic |
0.777 |
1.160 |
-0.383 |
| HF |
Hydrogen fluoride |
0.419 |
0.800 |
-0.382 |
| CO |
Carbon monoxide |
1.573 |
1.953 |
-0.380 |
| Ne |
Neon atom |
0.183 |
0.381 |
-0.198 |
| Be |
Beryllium atom |
5.429 |
5.600 |
-0.171 |
| N2 |
Nitrogen diatomic |
1.794 |
1.710 |
0.084 |
| Na |
Sodium atom |
24.258 |
24.110 |
0.148 |
| C10H8 |
Azulene |
16.039 |
15.520 |
0.519 |
| CaO |
Calcium monoxide |
12.392 |
2.841 |
9.551 |