| species |
name |
calculated |
experimental |
difference |
| C4H8O2 |
Butanoic acid |
8.740 |
|
|
| Li |
Lithium atom |
20.141 |
24.330 |
-4.189 |
| SiH3Cl |
chlorosilane |
5.325 |
9.113 |
-3.788 |
| ClF3 |
Chlorine trifluoride |
4.339 |
7.483 |
-3.144 |
| Na |
Sodium atom |
21.043 |
24.110 |
-3.066 |
| ClF3 |
Chlorine trifluoride |
4.840 |
7.483 |
-2.643 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
7.550 |
10.000 |
-2.450 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
7.620 |
10.000 |
-2.380 |
| CSe2 |
Carbon diselenide |
9.561 |
11.269 |
-1.708 |
| CS2 |
Carbon disulfide |
7.155 |
8.749 |
-1.594 |
| P |
Phosphorus atom |
2.234 |
3.630 |
-1.396 |
| BCl3 |
Borane, trichloro- |
7.326 |
8.700 |
-1.374 |
| HCCCl |
Chloroacetylene |
4.756 |
6.070 |
-1.314 |
| Cl2 |
Chlorine diatomic |
3.364 |
4.610 |
-1.246 |
| C6H5Br |
bromobenzene |
13.568 |
14.700 |
-1.132 |
| AsH3 |
Arsine |
4.350 |
5.468 |
-1.118 |
| H2Se |
Hydrogen selenide |
3.657 |
4.770 |
-1.114 |
| CH2Cl2 |
Methylene chloride |
5.552 |
6.659 |
-1.107 |
| Cl |
Chlorine atom |
1.122 |
2.180 |
-1.058 |
| TiCl4 |
Titanium tetrachloride |
13.967 |
15.001 |
-1.034 |
| CH2CHCHCH2 |
1,3-Butadiene |
7.894 |
8.881 |
-0.987 |
| Si2H6 |
disilane |
8.452 |
9.410 |
-0.958 |
| HBr |
hydrogen bromide |
2.664 |
3.616 |
-0.952 |
| SiH4 |
Silane |
3.827 |
4.777 |
-0.950 |
| AsCl3 |
Arsenous trichloride |
10.458 |
11.370 |
-0.912 |
| H2S |
Hydrogen sulfide |
2.738 |
3.631 |
-0.892 |
| CH3Br |
methyl bromide |
4.750 |
5.610 |
-0.860 |
| HCl |
Hydrogen chloride |
1.658 |
2.515 |
-0.857 |
| Br2 |
Bromine diatomic |
5.587 |
6.431 |
-0.844 |
| Ar |
Argon atom |
0.822 |
1.664 |
-0.842 |
| Cl2CS |
Thiophosgene |
8.740 |
9.573 |
-0.833 |
| C2H3Br |
vinyl bromide |
6.765 |
7.590 |
-0.825 |
| CH3Cl |
Methyl chloride |
3.605 |
4.416 |
-0.810 |
| BrCN |
Cyanogen bromide |
5.029 |
5.824 |
-0.794 |
| CH2Br2 |
dibromomethane |
7.926 |
8.680 |
-0.754 |
| C2H4S |
Thiirane |
6.156 |
6.910 |
-0.754 |
| PBr3 |
Phosphorus tribromide |
13.652 |
14.380 |
-0.728 |
| CHFCl2 |
fluorodichloromethane |
5.906 |
6.611 |
-0.705 |
| CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.799 |
6.499 |
-0.701 |
| OCS |
Carbonyl sulfide |
4.390 |
5.090 |
-0.700 |
| CH3SCH3 |
Dimethyl sulfide |
6.857 |
7.550 |
-0.694 |
| CH2ClCHCl2 |
1,1,2-trichloroethane |
9.595 |
10.260 |
-0.665 |
| CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.836 |
6.499 |
-0.663 |
| CHBr3 |
bromoform |
11.182 |
11.840 |
-0.658 |
| PH3 |
Phosphine |
3.583 |
4.237 |
-0.654 |
| (CH3)3CC(CH3)3 |
tetramethylbutane |
14.990 |
15.610 |
-0.620 |
| GeCl4 |
Germanium Tetrachloride |
11.872 |
12.490 |
-0.618 |
| CH3CH2SH |
ethanethiol |
6.794 |
7.380 |
-0.586 |
| CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.418 |
8.000 |
-0.583 |
| CH3CHBrCH3 |
i-propyl bromide |
9.021 |
9.600 |
-0.579 |
| CH2FCl |
fluorochloromethane |
3.953 |
4.509 |
-0.556 |
| Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
17.343 |
17.886 |
-0.543 |
| CH3CCH |
propyne |
5.028 |
5.550 |
-0.522 |
| C2H2 |
Acetylene |
2.993 |
3.487 |
-0.494 |
| CH2ClCH2OH |
2-Chloroethanol |
6.386 |
6.880 |
-0.494 |
| C6H12 |
Cyclohexane |
10.518 |
11.000 |
-0.482 |
| CH3CH2CH2CN |
Butanenitrile |
7.926 |
8.400 |
-0.474 |
| CHCl3 |
Chloroform |
7.656 |
8.129 |
-0.473 |
| O3 |
Ozone |
2.632 |
3.079 |
-0.447 |
| CH3CH2SH |
ethanethiol |
6.934 |
7.380 |
-0.446 |
| CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.968 |
8.401 |
-0.433 |
| B2H6 |
Diborane |
4.684 |
5.115 |
-0.431 |
| CH2CO |
Ketene |
3.973 |
4.400 |
-0.426 |
| HD |
Deuterium hydride |
0.374 |
0.791 |
-0.417 |
| H2 |
Hydrogen diatomic |
0.374 |
0.787 |
-0.414 |
| D2 |
Deuterium diatomic |
0.374 |
0.783 |
-0.409 |
| CH3SH |
Methanethiol |
4.786 |
5.186 |
-0.401 |
| CH3CH2OH |
Ethanol |
4.717 |
5.112 |
-0.396 |
| CH3OCH3 |
Dimethyl ether |
4.771 |
5.160 |
-0.389 |
| C2H4 |
Ethylene |
3.801 |
4.188 |
-0.387 |
| H2O |
Water |
1.117 |
1.501 |
-0.384 |
| H2CO |
Formaldehyde |
2.391 |
2.770 |
-0.378 |
| C3H6 |
Cyclopropane |
5.264 |
5.640 |
-0.376 |
| NH3 |
Ammonia |
1.728 |
2.103 |
-0.375 |
| C2H4O |
Ethylene oxide |
4.061 |
4.431 |
-0.370 |
| CHCCH2CH3 |
1-Butyne |
7.048 |
7.410 |
-0.362 |
| N2H4 |
Hydrazine |
3.100 |
3.460 |
-0.360 |
| CH3OH |
Methyl alcohol |
2.850 |
3.210 |
-0.360 |
| C2H6 |
Ethane |
3.867 |
4.226 |
-0.359 |
| HCN |
Hydrogen cyanide |
2.241 |
2.593 |
-0.352 |
| C4H10O |
Methyl propyl ether |
8.507 |
8.860 |
-0.352 |
| CH4 |
Methane |
2.098 |
2.448 |
-0.350 |
| NH2CH2CH2CH3 |
1-Propanamine |
7.354 |
7.700 |
-0.346 |
| C2H5Br |
Ethyl bromide |
6.938 |
7.280 |
-0.343 |
| C5H10 |
Cyclopentane |
8.833 |
9.170 |
-0.337 |
| CH3CH2CH2CH3 |
Butane |
7.689 |
8.020 |
-0.331 |
| B |
Boron atom |
2.699 |
3.030 |
-0.331 |
| BBr3 |
Boron tribromide |
11.021 |
11.351 |
-0.330 |
| C2N2 |
Cyanogen |
4.711 |
5.015 |
-0.303 |
| N2O |
Nitrous oxide |
2.695 |
2.998 |
-0.303 |
| CCl4 |
Carbon tetrachloride |
9.702 |
10.002 |
-0.301 |
| CF2Cl2 |
difluorodichloromethane |
6.072 |
6.370 |
-0.298 |
| C2H6 |
Ethane |
3.931 |
4.226 |
-0.295 |
| NO2 |
Nitrogen dioxide |
2.625 |
2.910 |
-0.285 |
| CH2F2 |
Methane, difluoro- |
2.481 |
2.761 |
-0.279 |
| CH3F |
Methyl fluoride |
2.265 |
2.540 |
-0.275 |
| CF3Cl |
Methane, chlorotrifluoro- |
4.376 |
4.650 |
-0.274 |
| GeH4 |
Germane |
4.503 |
4.770 |
-0.267 |
| C3H8O2 |
Methane, dimethoxy- |
7.445 |
7.700 |
-0.255 |
| CH3NH2 |
methyl amine |
3.504 |
3.754 |
-0.249 |
| CCl3CHO |
trichloroacetaldehyde |
10.260 |
10.500 |
-0.240 |
| CH3CH(CH3)CH3 |
Isobutane |
7.775 |
8.009 |
-0.234 |
| C9H20 |
Nonane |
17.137 |
17.370 |
-0.233 |
| C2H5CN |
ethyl cyanide |
6.020 |
6.240 |
-0.220 |
| O2 |
Oxygen diatomic |
1.357 |
1.562 |
-0.205 |
| CHF2Cl |
difluorochloromethane |
4.235 |
4.440 |
-0.205 |
| C5H10O |
3-Pentanone |
9.729 |
9.930 |
-0.200 |
| CH2CHCHO |
Acrolein |
6.184 |
6.379 |
-0.195 |
| CF3Br |
Bromotrifluoromethane |
5.456 |
5.650 |
-0.194 |
| C2H8N2 |
Ethylenediamine |
7.007 |
7.200 |
-0.193 |
| CH3COCH2CH3 |
2-Butanone |
7.998 |
8.190 |
-0.192 |
| NO |
Nitric oxide |
1.509 |
1.698 |
-0.189 |
| CH3CH2CHO |
Propanal |
6.162 |
6.350 |
-0.188 |
| As4 |
Arsenic tetramer |
17.107 |
17.293 |
-0.186 |
| C4H10O |
1-Butanol |
8.384 |
8.570 |
-0.185 |
| HF |
Hydrogen fluoride |
0.615 |
0.800 |
-0.185 |
| CH3CH2COOH |
Propanoic Acid |
6.784 |
6.960 |
-0.176 |
| CH2CHCH3 |
Propene |
5.818 |
5.990 |
-0.172 |
| CO2 |
Carbon dioxide |
2.341 |
2.507 |
-0.167 |
| H2+ |
Hydrogen cation |
0.318 |
0.469 |
-0.151 |
| SO2 |
Sulfur dioxide |
3.735 |
3.882 |
-0.148 |
| CH3CN |
Acetonitrile |
4.135 |
4.280 |
-0.145 |
| C3H7OH |
1-Propanol |
6.525 |
6.670 |
-0.144 |
| CH3CH2CH2Br |
n-propyl bromide |
8.926 |
9.070 |
-0.144 |
| C3H7NO |
dimethylformamide |
7.669 |
7.809 |
-0.140 |
| C5H8O |
Cyclopentanone |
9.120 |
9.250 |
-0.129 |
| C3H7OH |
1-Propanol |
6.542 |
6.670 |
-0.127 |
| C2H6O2S |
Dimethyl sulfone |
8.283 |
8.401 |
-0.118 |
| CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.943 |
8.049 |
-0.107 |
| Ne |
Neon atom |
0.280 |
0.381 |
-0.101 |
| CO |
Carbon monoxide |
1.856 |
1.953 |
-0.098 |
| F2 |
Fluorine diatomic |
1.064 |
1.160 |
-0.097 |
| C3H8 |
Propane |
5.826 |
5.921 |
-0.096 |
| CHF3 |
Methane, trifluoro- |
2.707 |
2.801 |
-0.094 |
| N2 |
Nitrogen diatomic |
1.623 |
1.710 |
-0.087 |
| CH3NO2 |
Methane, nitro- |
4.718 |
4.800 |
-0.082 |
| CH2CHCH2CH2CH3 |
1-pentene |
9.570 |
9.650 |
-0.080 |
| HCOOH |
Formic acid |
3.246 |
3.319 |
-0.073 |
| C6H10O |
cyclohexanone |
11.001 |
11.061 |
-0.060 |
| C2H5F |
fluoroethane |
4.105 |
4.164 |
-0.059 |
| C10H22 |
Decane |
19.044 |
19.100 |
-0.055 |
| CHONH2 |
formamide |
4.029 |
4.080 |
-0.050 |
| CHONH2 |
formamide |
4.029 |
4.080 |
-0.050 |
| C4H4O |
Furan |
7.182 |
7.230 |
-0.048 |
| C7H16 |
heptane |
13.334 |
13.371 |
-0.037 |
| C6H12 |
hex-1-ene |
11.619 |
11.650 |
-0.032 |
| CH2CHCH2CH3 |
1-Butene |
7.799 |
7.830 |
-0.031 |
| FCN |
Cyanogen fluoride |
2.524 |
2.550 |
-0.026 |
| HCOOC2H5 |
Ethyl formate |
6.855 |
6.880 |
-0.025 |
| CH3COCH3 |
Acetone |
6.258 |
6.270 |
-0.012 |
| C8H18 |
Octane |
15.232 |
15.239 |
-0.007 |
| C5H11N |
Piperidine |
10.324 |
10.320 |
0.005 |
| CH2CHCHO |
Acrolein |
6.384 |
6.379 |
0.005 |
| CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.556 |
4.549 |
0.007 |
| CH2CCH2 |
allene |
5.707 |
5.690 |
0.017 |
| HCOOH |
Formic acid |
3.345 |
3.319 |
0.025 |
| C3H7OC3H7 |
di-n-propyl ether |
12.246 |
12.219 |
0.027 |
| C4H2 |
Diacetylene |
6.851 |
6.811 |
0.040 |
| NF3 |
Nitrogen trifluoride |
2.851 |
2.810 |
0.042 |
| C4H6O2 |
2,3-Butanedione |
8.248 |
8.201 |
0.047 |
| C6H15N |
triethylamine |
13.428 |
13.380 |
0.049 |
| C3H7OC3H7 |
di-n-propyl ether |
12.279 |
12.219 |
0.059 |
| CH2CHCH2CH2CH3 |
1-pentene |
9.709 |
9.650 |
0.059 |
| SO3 |
Sulfur trioxide |
4.369 |
4.297 |
0.072 |
| C5H11N |
Piperidine |
10.394 |
10.320 |
0.075 |
| C4H8O2 |
Ethyl acetate |
8.696 |
8.620 |
0.076 |
| N2O4 |
Dinitrogen tetroxide |
6.598 |
6.495 |
0.103 |
| C6H5F |
Fluorobenzene |
10.307 |
10.200 |
0.107 |
| CH3SOCH3 |
Dimethyl sulfoxide |
8.082 |
7.969 |
0.113 |
| C4H5N |
Pyrrole |
8.072 |
7.940 |
0.132 |
| CF3CHF2 |
pentafluoroethane |
4.766 |
4.623 |
0.142 |
| CH3CHO |
Acetaldehyde |
4.427 |
4.278 |
0.149 |
| C6H5OCH3 |
Anisole |
13.261 |
13.100 |
0.161 |
| F2SO |
Thionyl Fluoride |
4.093 |
3.927 |
0.166 |
| C3H4N2 |
1H-Imidazole |
7.263 |
7.090 |
0.173 |
| GeF4 |
Germanium tetrafluoride |
4.247 |
4.050 |
0.197 |
| C6H5OH |
phenol |
11.181 |
10.909 |
0.272 |
| C2F6 |
hexafluoroethane |
4.951 |
4.668 |
0.284 |
| C3H7ONO |
Propyl nitrite |
8.794 |
8.500 |
0.294 |
| C6H5CHO |
benzaldehyde |
13.098 |
12.800 |
0.298 |
| C6H6 |
Benzene |
10.261 |
9.959 |
0.302 |
| C3H6O3 |
1,3,5-Trioxane |
7.344 |
7.020 |
0.324 |
| C3H7ONO |
Propyl nitrite |
8.862 |
8.500 |
0.363 |
| PF5 |
Phosphorus pentafluoride |
4.046 |
3.650 |
0.396 |
| CO |
Carbon monoxide |
2.378 |
1.953 |
0.425 |
| C6H5Cl |
chlorobenzene |
12.287 |
11.861 |
0.426 |
| SF6 |
Sulfur Hexafluoride |
4.917 |
4.490 |
0.427 |
| C3H2N2 |
Malononitrile |
6.217 |
5.790 |
0.428 |
| C3H5Cl |
1-Propene, 3-chloro- |
7.842 |
7.400 |
0.441 |
| C6H5CH3 |
toluene |
12.323 |
11.861 |
0.462 |
| SeF6 |
Selenium hexafluoride |
5.785 |
5.320 |
0.465 |
| C10H16 |
adamantane |
16.413 |
15.930 |
0.483 |
| C3F8 |
perfluoropropane |
7.024 |
6.525 |
0.500 |
| C6H4O2 |
parabenzoquinone |
11.780 |
11.229 |
0.550 |
| N2 |
Nitrogen diatomic |
2.270 |
1.710 |
0.560 |
| C6H5CHCH2 |
Styrene |
15.126 |
14.409 |
0.717 |
| C6H4Cl2 |
1,3-dichlorobenzene |
14.447 |
13.729 |
0.717 |
| C10H8 |
naphthalene |
18.153 |
17.400 |
0.753 |
| C3F6 |
hexafluoropropene |
6.606 |
5.838 |
0.767 |
| Be |
Beryllium atom |
6.441 |
5.600 |
0.841 |
| C16H10 |
Pyrene |
30.641 |
29.720 |
0.921 |
| C6H5CN |
phenyl cyanide |
13.084 |
11.981 |
1.103 |
| C14H10 |
Anthracene |
27.891 |
26.700 |
1.192 |
| B3N3H6 |
borazine |
9.238 |
8.000 |
1.238 |
| C6F6 |
hexafluorobenzene |
10.933 |
9.580 |
1.352 |
| C12H10 |
biphenyl |
22.146 |
19.640 |
2.505 |
| C10H8 |
Azulene |
19.779 |
15.520 |
4.259 |
| C24H12 |
Coronene |
47.146 |
42.499 |
4.646 |
| C60 |
Buckminsterfullerene |
84.342 |
79.000 |
5.342 |
| CaO |
Calcium monoxide |
12.136 |
2.841 |
9.296 |