| species |
name |
calculated |
experimental |
difference |
| C4H8O2 |
Butanoic acid |
8.550 |
|
|
| SiH3Cl |
chlorosilane |
5.303 |
9.113 |
-3.810 |
| ClF3 |
Chlorine trifluoride |
3.898 |
7.483 |
-3.585 |
| ClF3 |
Chlorine trifluoride |
4.460 |
7.483 |
-3.024 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
7.402 |
10.000 |
-2.598 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
7.433 |
10.000 |
-2.567 |
| CSe2 |
Carbon diselenide |
9.143 |
11.269 |
-2.127 |
| BeH2 |
beryllium dihydride |
2.678 |
4.340 |
-1.662 |
| PBr3 |
Phosphorus tribromide |
12.749 |
14.380 |
-1.631 |
| PCl3 |
Phosphorus trichloride |
9.010 |
10.634 |
-1.624 |
| BCl3 |
Borane, trichloro- |
7.126 |
8.700 |
-1.574 |
| AsCl3 |
Arsenous trichloride |
9.848 |
11.370 |
-1.522 |
| Cl2 |
Chlorine diatomic |
3.145 |
4.610 |
-1.465 |
| HCCCl |
Chloroacetylene |
4.624 |
6.070 |
-1.446 |
| As4 |
Arsenic tetramer |
15.940 |
17.293 |
-1.353 |
| GeCl4 |
Germanium Tetrachloride |
11.165 |
12.490 |
-1.326 |
| SiCl4 |
Silane, tetrachloro- |
10.037 |
11.269 |
-1.232 |
| CH2CHCHCH2 |
1,3-Butadiene |
7.657 |
8.881 |
-1.224 |
| H2Se |
Hydrogen selenide |
3.560 |
4.770 |
-1.210 |
| Cl2CS |
Thiophosgene |
8.366 |
9.573 |
-1.207 |
| CH2Br2 |
dibromomethane |
7.481 |
8.680 |
-1.199 |
| Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
16.700 |
17.886 |
-1.186 |
| AsH3 |
Arsine |
4.287 |
5.468 |
-1.181 |
| Br2 |
Bromine diatomic |
5.265 |
6.431 |
-1.167 |
| CH3Br |
methyl bromide |
4.530 |
5.610 |
-1.080 |
| C2H3Br |
vinyl bromide |
6.520 |
7.590 |
-1.070 |
| HBr |
hydrogen bromide |
2.584 |
3.616 |
-1.032 |
| C2H4S |
Thiirane |
5.934 |
6.910 |
-0.976 |
| BrCN |
Cyanogen bromide |
4.852 |
5.824 |
-0.972 |
| H2S |
Hydrogen sulfide |
2.688 |
3.631 |
-0.942 |
| CH3Cl |
Methyl chloride |
3.489 |
4.416 |
-0.927 |
| HCl |
Hydrogen chloride |
1.611 |
2.515 |
-0.903 |
| CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.608 |
6.499 |
-0.891 |
| CH3SCH3 |
Dimethyl sulfide |
6.663 |
7.550 |
-0.887 |
| Si2H6 |
disilane |
8.539 |
9.410 |
-0.871 |
| SiH4 |
Silane |
3.930 |
4.777 |
-0.848 |
| OCS |
Carbonyl sulfide |
4.249 |
5.090 |
-0.841 |
| P4 |
Phosphorus tetramer |
12.758 |
13.589 |
-0.830 |
| CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
5.691 |
6.499 |
-0.808 |
| CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
7.194 |
8.000 |
-0.807 |
| (CH3)3CC(CH3)3 |
tetramethylbutane |
14.817 |
15.610 |
-0.792 |
| BBr3 |
Boron tribromide |
10.562 |
11.351 |
-0.788 |
| C5H11Cl |
Pentane, 1-chloro- |
11.214 |
12.000 |
-0.786 |
| CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
7.645 |
8.401 |
-0.756 |
| CH3CH2SH |
ethanethiol |
6.648 |
7.380 |
-0.731 |
| CH2FCl |
fluorochloromethane |
3.815 |
4.509 |
-0.695 |
| CH2ClCH2OH |
2-Chloroethanol |
6.200 |
6.880 |
-0.681 |
| PH3 |
Phosphine |
3.564 |
4.237 |
-0.673 |
| PF3 |
Phosphorus trifluoride |
3.748 |
4.414 |
-0.666 |
| N2O4 |
Dinitrogen tetroxide |
5.858 |
6.495 |
-0.637 |
| C2H5Br |
Ethyl bromide |
6.681 |
7.280 |
-0.600 |
| CH3CH2SH |
ethanethiol |
6.781 |
7.380 |
-0.598 |
| CH3CCH |
propyne |
4.954 |
5.550 |
-0.596 |
| O3 |
Ozone |
2.493 |
3.079 |
-0.586 |
| C5H12 |
Propane, 2,2-dimethyl- |
9.658 |
10.240 |
-0.582 |
| CH3CH2CH2CN |
Butanenitrile |
7.818 |
8.400 |
-0.582 |
| CH2CO |
Ketene |
3.857 |
4.400 |
-0.543 |
| CH3SH |
Methanethiol |
4.652 |
5.186 |
-0.534 |
| C2H6O2S |
Dimethyl sulfone |
7.892 |
8.401 |
-0.509 |
| CHCCH2CH3 |
1-Butyne |
6.923 |
7.410 |
-0.487 |
| CF3Br |
Bromotrifluoromethane |
5.165 |
5.650 |
-0.485 |
| C4H10O |
Methyl propyl ether |
8.406 |
8.860 |
-0.453 |
| C5H10 |
Cyclopentane |
8.721 |
9.170 |
-0.449 |
| C2N2 |
Cyanogen |
4.584 |
5.015 |
-0.431 |
| H2O |
Water |
1.083 |
1.501 |
-0.418 |
| NH2CH2CH2CH3 |
1-Propanamine |
7.283 |
7.700 |
-0.416 |
| NH3 |
Ammonia |
1.690 |
2.103 |
-0.413 |
| HCN |
Hydrogen cyanide |
2.181 |
2.593 |
-0.412 |
| H2CO |
Formaldehyde |
2.362 |
2.770 |
-0.407 |
| C9H20 |
Nonane |
16.966 |
17.370 |
-0.405 |
| CH3OH |
Methyl alcohol |
2.810 |
3.210 |
-0.400 |
| C2H6 |
Ethane |
3.831 |
4.226 |
-0.396 |
| HD |
Deuterium hydride |
0.396 |
0.791 |
-0.395 |
| H2 |
Hydrogen diatomic |
0.396 |
0.787 |
-0.391 |
| N2O |
Nitrous oxide |
2.607 |
2.998 |
-0.390 |
| D2 |
Deuterium diatomic |
0.396 |
0.783 |
-0.387 |
| NO2 |
Nitrogen dioxide |
2.524 |
2.910 |
-0.386 |
| B2H6 |
Diborane |
4.733 |
5.115 |
-0.382 |
| CH3CH2CH2CH3 |
Butane |
7.638 |
8.020 |
-0.382 |
| C5H12O |
Propane, 1-ethoxy- |
10.302 |
10.680 |
-0.378 |
| C5H10 |
2-Pentene, (E)- |
9.467 |
9.839 |
-0.372 |
| CH3CCCH3 |
2-Butyne |
7.143 |
7.480 |
-0.337 |
| CH3CCl(CH3)CH3 |
Propane, 2-chloro-2-methyl- |
9.558 |
9.879 |
-0.321 |
| CH3CH2COOH |
Propanoic Acid |
6.640 |
6.960 |
-0.321 |
| C2H6 |
Ethane |
3.907 |
4.226 |
-0.319 |
| SO2 |
Sulfur dioxide |
3.577 |
3.882 |
-0.306 |
| CH3F |
Methyl fluoride |
2.240 |
2.540 |
-0.300 |
| C5H8O |
Cyclopentanone |
8.961 |
9.250 |
-0.288 |
| C4H10O |
1-Butanol |
8.294 |
8.570 |
-0.276 |
| O2 |
Oxygen diatomic |
1.294 |
1.562 |
-0.268 |
| C10H22 |
Decane |
18.846 |
19.100 |
-0.254 |
| GeH4 |
Germane |
4.536 |
4.770 |
-0.234 |
| CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
7.826 |
8.049 |
-0.223 |
| C6H5F |
Fluorobenzene |
9.979 |
10.200 |
-0.221 |
| BF3 |
Borane, trifluoro- |
2.204 |
2.420 |
-0.216 |
| HF |
Hydrogen fluoride |
0.596 |
0.800 |
-0.204 |
| CH3CN |
Acetonitrile |
4.085 |
4.280 |
-0.195 |
| C6H12 |
hex-1-ene |
11.463 |
11.650 |
-0.187 |
| NF3 |
Nitrogen trifluoride |
2.630 |
2.810 |
-0.179 |
| C6H10 |
1-Hexyne |
10.726 |
10.900 |
-0.174 |
| F2 |
Fluorine diatomic |
0.990 |
1.160 |
-0.170 |
| C4H2 |
Diacetylene |
6.644 |
6.811 |
-0.166 |
| HCOOH |
Formic acid |
3.159 |
3.319 |
-0.160 |
| SO3 |
Sulfur trioxide |
4.140 |
4.297 |
-0.157 |
| C4H6O2 |
2,3-Butanedione |
8.045 |
8.201 |
-0.156 |
| CH3CHCHCH3 |
2-Butene, (E)- |
7.728 |
7.880 |
-0.153 |
| CHONH2 |
formamide |
3.927 |
4.080 |
-0.152 |
| CF3CH2F |
1,1,1,2-tetrafluoroethane |
4.397 |
4.549 |
-0.152 |
| CHONH2 |
formamide |
3.928 |
4.080 |
-0.152 |
| CH2CHCH2CH3 |
1-Butene |
7.679 |
7.830 |
-0.151 |
| C4H5N |
Pyrrole |
7.789 |
7.940 |
-0.151 |
| C4H10O |
2-Butanol, (.+/-.)- |
8.419 |
8.570 |
-0.150 |
| C6H15N |
triethylamine |
13.241 |
13.380 |
-0.139 |
| C16H10 |
Pyrene |
29.585 |
29.720 |
-0.135 |
| CO |
Carbon monoxide |
1.820 |
1.953 |
-0.133 |
| H2+ |
Hydrogen cation |
0.341 |
0.469 |
-0.129 |
| CH2CCH2 |
allene |
5.563 |
5.690 |
-0.127 |
| C3H8 |
Propane |
5.795 |
5.921 |
-0.127 |
| CH3CF3 |
Ethane, 1,1,1-trifluoro- |
4.275 |
4.400 |
-0.124 |
| N2 |
Nitrogen diatomic |
1.589 |
1.710 |
-0.122 |
| FCN |
Cyanogen fluoride |
2.438 |
2.550 |
-0.112 |
| C4H8O2 |
Ethyl acetate |
8.509 |
8.620 |
-0.111 |
| C3H7OC3H7 |
di-n-propyl ether |
12.115 |
12.219 |
-0.104 |
| C3H7OC3H7 |
di-n-propyl ether |
12.133 |
12.219 |
-0.086 |
| C3H4N2 |
1H-Imidazole |
7.014 |
7.090 |
-0.076 |
| C4H4O2 |
2-Oxetanone, 4-methylene- |
7.929 |
8.000 |
-0.071 |
| SiF4 |
Silicon tetrafluoride |
3.249 |
3.319 |
-0.071 |
| F2SO |
Thionyl Fluoride |
3.862 |
3.927 |
-0.065 |
| HCOOH |
Formic acid |
3.260 |
3.319 |
-0.060 |
| CF3CHF2 |
pentafluoroethane |
4.567 |
4.623 |
-0.057 |
| SeF6 |
Selenium hexafluoride |
5.272 |
5.320 |
-0.048 |
| GeF4 |
Germanium tetrafluoride |
4.016 |
4.050 |
-0.034 |
| CHOCHCHCH3 |
2-Butenal |
8.480 |
8.500 |
-0.019 |
| C3H7ONO |
Propyl nitrite |
8.497 |
8.500 |
-0.003 |
| SF6 |
Sulfur Hexafluoride |
4.488 |
4.490 |
-0.002 |
| C3H7ONO |
Propyl nitrite |
8.551 |
8.500 |
0.051 |
| CH3CHO |
Acetaldehyde |
4.371 |
4.278 |
0.093 |
| C4H5N |
(E)-2-Butenenitrile |
8.306 |
8.201 |
0.106 |
| C5H9N |
Propanenitrile, 2,2-dimethyl- |
9.706 |
9.591 |
0.115 |
| C3H6O3 |
1,3,5-Trioxane |
7.171 |
7.020 |
0.151 |
| PF5 |
Phosphorus pentafluoride |
3.827 |
3.650 |
0.177 |
| C6H4Cl2 |
1,3-dichlorobenzene |
13.949 |
13.729 |
0.220 |
| C3F6 |
hexafluoropropene |
6.297 |
5.838 |
0.459 |
| Be |
Beryllium atom |
6.397 |
5.600 |
0.797 |
| B3N3H6 |
borazine |
9.073 |
8.000 |
1.072 |
| C60 |
Buckminsterfullerene |
80.749 |
79.000 |
1.749 |
| C24H12 |
Coronene |
45.493 |
42.499 |
2.993 |
| C10H8 |
Azulene |
19.090 |
15.520 |
3.570 |
| MgO |
magnesium oxide |
7.060 |
1.750 |
5.309 |
| CaO |
Calcium monoxide |
11.334 |
2.841 |
8.493 |