| species | 
name | 
calculated | 
experimental | 
difference | 
| C4H8O2 | 
Butanoic acid | 
6.968 | 
  | 
  | 
| C60 | 
Buckminsterfullerene | 
68.735 | 
79.000 | 
-10.265 | 
| TiCl4 | 
Titanium tetrachloride | 
9.625 | 
15.001 | 
-5.376 | 
| C24H12 | 
Coronene | 
37.421 | 
42.499 | 
-5.078 | 
| C16H10 | 
Pyrene | 
24.780 | 
29.720 | 
-4.940 | 
| ClF3 | 
Chlorine trifluoride | 
2.718 | 
7.483 | 
-4.766 | 
| SiH3Cl | 
chlorosilane | 
4.525 | 
9.113 | 
-4.588 | 
| CH3CHClCH2CH3 | 
Butane, 2-chloro- | 
8.053 | 
12.499 | 
-4.447 | 
| Al2Cl6 | 
Aluminum, di-μ-chlorotetrachlorodi- | 
13.500 | 
17.886 | 
-4.386 | 
| PBr3 | 
Phosphorus tribromide | 
10.212 | 
14.380 | 
-4.168 | 
| C6H5Br | 
bromobenzene | 
10.794 | 
14.700 | 
-3.906 | 
| ClF3 | 
Chlorine trifluoride | 
3.596 | 
7.483 | 
-3.887 | 
| CHBr3 | 
bromoform | 
8.190 | 
11.840 | 
-3.650 | 
| CH2ClCH2CH3 | 
Propane, 1-chloro- | 
6.357 | 
10.000 | 
-3.643 | 
| CH2ClCH2CH3 | 
Propane, 1-chloro- | 
6.421 | 
10.000 | 
-3.579 | 
| PCl3 | 
Phosphorus trichloride | 
7.192 | 
10.634 | 
-3.442 | 
| GeCl4 | 
Germanium Tetrachloride | 
9.103 | 
12.490 | 
-3.388 | 
| SiCl4 | 
Silane, tetrachloro- | 
7.947 | 
11.269 | 
-3.323 | 
| CH2ClCH2CH2CH3 | 
Butane, 1-chloro- | 
8.055 | 
11.301 | 
-3.245 | 
| AsCl3 | 
Arsenous trichloride | 
8.244 | 
11.370 | 
-3.126 | 
| BBr3 | 
Boron tribromide | 
8.281 | 
11.351 | 
-3.070 | 
| CCl3CHO | 
trichloroacetaldehyde | 
7.463 | 
10.500 | 
-3.037 | 
| BCl3 | 
Borane, trichloro- | 
5.739 | 
8.700 | 
-2.961 | 
| CCl4 | 
Carbon tetrachloride | 
7.052 | 
10.002 | 
-2.950 | 
| CH2ClCHCl2 | 
1,1,2-trichloroethane | 
7.371 | 
10.260 | 
-2.889 | 
| C5H12O | 
1-Pentanol | 
8.748 | 
11.581 | 
-2.833 | 
| Cl2CS | 
Thiophosgene | 
6.745 | 
9.573 | 
-2.827 | 
| CH2Br2 | 
dibromomethane | 
5.908 | 
8.680 | 
-2.772 | 
| (CH3)3CC(CH3)3 | 
tetramethylbutane | 
12.885 | 
15.610 | 
-2.725 | 
| CFCl3 | 
Trichloromonofluoromethane | 
5.591 | 
8.249 | 
-2.658 | 
| C10H8 | 
naphthalene | 
14.752 | 
17.400 | 
-2.647 | 
| CH3CCl3 | 
Ethane, 1,1,1-trichloro- | 
7.496 | 
10.120 | 
-2.623 | 
| CHCl2CHF2 | 
1,1-dichloro-2,2-difluoroethane | 
5.812 | 
8.401 | 
-2.588 | 
| CS2 | 
Carbon disulfide | 
6.220 | 
8.749 | 
-2.529 | 
| C10H22 | 
Decane | 
16.594 | 
19.100 | 
-2.506 | 
| CHCl3 | 
Chloroform | 
5.624 | 
8.129 | 
-2.505 | 
| C6H5OCH3 | 
Anisole | 
10.636 | 
13.100 | 
-2.463 | 
| C6H5CHO | 
benzaldehyde | 
10.339 | 
12.800 | 
-2.461 | 
| CHClCCl2 | 
Trichloroethylene | 
7.307 | 
9.751 | 
-2.443 | 
| CH2CHCHCH2 | 
1,3-Butadiene | 
6.444 | 
8.881 | 
-2.436 | 
| C9H20 | 
Nonane | 
14.944 | 
17.370 | 
-2.426 | 
| CSe2 | 
Carbon diselenide | 
8.852 | 
11.269 | 
-2.417 | 
| CH2Cl2 | 
Methylene chloride | 
4.258 | 
6.659 | 
-2.401 | 
| CHFCl2 | 
fluorodichloromethane | 
4.229 | 
6.611 | 
-2.381 | 
| CCl2O | 
Phosgene | 
4.424 | 
6.790 | 
-2.366 | 
| C6H15N | 
triethylamine | 
11.017 | 
13.380 | 
-2.362 | 
| N2O4 | 
Dinitrogen tetroxide | 
4.168 | 
6.495 | 
-2.327 | 
| HCCCl | 
Chloroacetylene | 
3.768 | 
6.070 | 
-2.302 | 
| C5H11Cl | 
Pentane, 1-chloro- | 
9.699 | 
12.000 | 
-2.301 | 
| HI | 
Hydrogen iodide | 
3.175 | 
5.453 | 
-2.278 | 
| CH3CHBrCH3 | 
i-propyl bromide | 
7.324 | 
9.600 | 
-2.276 | 
| C2H3Br | 
vinyl bromide | 
5.326 | 
7.590 | 
-2.264 | 
| C2H6O2S | 
Dimethyl sulfone | 
6.149 | 
8.401 | 
-2.252 | 
| CHClCHCl | 
Ethene, 1,2-dichloro-, (Z)- | 
5.789 | 
8.030 | 
-2.241 | 
| C6H4Cl2 | 
1,3-dichlorobenzene | 
11.489 | 
13.729 | 
-2.240 | 
| C6H5CHCH2 | 
Styrene | 
12.180 | 
14.409 | 
-2.230 | 
| CF2Cl2 | 
difluorodichloromethane | 
4.166 | 
6.370 | 
-2.204 | 
| CHClCHCl | 
Ethene, 1,2-dichloro-, (E)- | 
5.972 | 
8.150 | 
-2.178 | 
| C3F8 | 
perfluoropropane | 
4.382 | 
6.525 | 
-2.142 | 
| Br2 | 
Bromine diatomic | 
4.331 | 
6.431 | 
-2.100 | 
| CH3I | 
methyl iodide | 
5.235 | 
7.325 | 
-2.090 | 
| CH2ClCH2Cl | 
Ethane, 1,2-dichloro- | 
5.918 | 
8.000 | 
-2.082 | 
| CH3CHCl2 | 
Ethane, 1,1-dichloro- | 
6.079 | 
8.161 | 
-2.081 | 
| CF3Br | 
Bromotrifluoromethane | 
3.602 | 
5.650 | 
-2.048 | 
| BrCN | 
Cyanogen bromide | 
3.777 | 
5.824 | 
-2.047 | 
| C6H5OH | 
phenol | 
8.901 | 
10.909 | 
-2.008 | 
| C6H4O2 | 
parabenzoquinone | 
9.254 | 
11.229 | 
-1.975 | 
| Cl2 | 
Chlorine diatomic | 
2.642 | 
4.610 | 
-1.968 | 
| CH2CCl2 | 
Ethene, 1,1-dichloro- | 
5.867 | 
7.830 | 
-1.963 | 
| C6H5NH2 | 
aniline | 
9.618 | 
11.581 | 
-1.962 | 
| BeH2 | 
beryllium dihydride | 
2.384 | 
4.340 | 
-1.956 | 
| C6H5Cl | 
chlorobenzene | 
9.916 | 
11.861 | 
-1.945 | 
| C6H5NO2 | 
Nitrobenzene | 
10.316 | 
12.259 | 
-1.943 | 
| C8H18 | 
Octane | 
13.299 | 
15.239 | 
-1.941 | 
| C3H8O2 | 
Methane, dimethoxy- | 
5.770 | 
7.700 | 
-1.930 | 
| CH2CHCHCH2 | 
1,3-Butadiene | 
6.963 | 
8.881 | 
-1.917 | 
| CH2ClCH2Cl | 
Ethane, 1,2-dichloro- | 
6.093 | 
8.000 | 
-1.908 | 
| CH2FCH2Cl | 
Ethane, 1-chloro-2-fluoro- | 
4.595 | 
6.499 | 
-1.904 | 
| C12H10 | 
biphenyl | 
17.737 | 
19.640 | 
-1.903 | 
| C2H3Cl | 
Ethene, chloro- | 
4.523 | 
6.410 | 
-1.888 | 
| C6H5F | 
Fluorobenzene | 
8.315 | 
10.200 | 
-1.885 | 
| CH2FCH2Cl | 
Ethane, 1-chloro-2-fluoro- | 
4.617 | 
6.499 | 
-1.883 | 
| C5H12 | 
Propane, 2,2-dimethyl- | 
8.358 | 
10.240 | 
-1.882 | 
| SeF6 | 
Selenium hexafluoride | 
3.446 | 
5.320 | 
-1.873 | 
| PF3 | 
Phosphorus trifluoride | 
2.563 | 
4.414 | 
-1.851 | 
| C5H12O | 
Propane, 1-ethoxy- | 
8.846 | 
10.680 | 
-1.833 | 
| C3H7OC3H7 | 
di-n-propyl ether | 
10.386 | 
12.219 | 
-1.833 | 
| CH3CH2Cl | 
Ethyl chloride | 
4.759 | 
6.590 | 
-1.831 | 
| CH3Br | 
methyl bromide | 
3.790 | 
5.610 | 
-1.820 | 
| CF3Cl | 
Methane, chlorotrifluoro- | 
2.834 | 
4.650 | 
-1.816 | 
| C5H5N | 
Pyridine | 
7.689 | 
9.493 | 
-1.805 | 
| CH3CH2CH2Br | 
n-propyl bromide | 
7.274 | 
9.070 | 
-1.796 | 
| Si2H6 | 
disilane | 
7.614 | 
9.410 | 
-1.796 | 
| CH3SCH3 | 
Dimethyl sulfide | 
5.759 | 
7.550 | 
-1.791 | 
| C6H10 | 
1-Hexyne | 
9.119 | 
10.900 | 
-1.782 | 
| C5H10O | 
3-Pentanone | 
8.150 | 
9.930 | 
-1.780 | 
| CH3SOCH3 | 
Dimethyl sulfoxide | 
6.193 | 
7.969 | 
-1.776 | 
| C3H8O2 | 
Methane, dimethoxy- | 
5.926 | 
7.700 | 
-1.773 | 
| C6H12 | 
Cyclohexane | 
9.227 | 
11.000 | 
-1.773 | 
| C10H16 | 
adamantane | 
14.158 | 
15.930 | 
-1.772 | 
| C3H7NO | 
dimethylformamide | 
6.044 | 
7.809 | 
-1.765 | 
| CH2ClCH2OH | 
2-Chloroethanol | 
5.116 | 
6.880 | 
-1.764 | 
| C3H7OC3H7 | 
di-n-propyl ether | 
10.470 | 
12.219 | 
-1.749 | 
| C2H8N2 | 
Ethylenediamine | 
5.457 | 
7.200 | 
-1.743 | 
| CH3CCl(CH3)CH3 | 
Propane, 2-chloro-2-methyl- | 
8.138 | 
9.879 | 
-1.742 | 
| SF6 | 
Sulfur Hexafluoride | 
2.748 | 
4.490 | 
-1.742 | 
| C6H12 | 
hex-1-ene | 
9.909 | 
11.650 | 
-1.741 | 
| C5H10O | 
2-Pentanone | 
8.198 | 
9.930 | 
-1.731 | 
| CH3CH2CH2CN | 
Butanenitrile | 
6.671 | 
8.400 | 
-1.729 | 
| P | 
Phosphorus atom | 
1.915 | 
3.630 | 
-1.715 | 
| C7H16 | 
heptane | 
11.659 | 
13.371 | 
-1.711 | 
| C2H5Br | 
Ethyl bromide | 
5.579 | 
7.280 | 
-1.701 | 
| C6H12 | 
Cyclohexane | 
9.299 | 
11.000 | 
-1.701 | 
| C3H8O3 | 
1,2,3-Propanetriol | 
6.159 | 
7.860 | 
-1.701 | 
| C2H4S | 
Thiirane | 
5.210 | 
6.910 | 
-1.700 | 
| C4H6O2 | 
2,3-Butanedione | 
6.511 | 
8.201 | 
-1.690 | 
| C4H10O | 
Methyl propyl ether | 
7.173 | 
8.860 | 
-1.687 | 
| HBr | 
hydrogen bromide | 
1.931 | 
3.616 | 
-1.685 | 
| C6H5CH3 | 
toluene | 
10.181 | 
11.861 | 
-1.680 | 
| C5H11N | 
Piperidine | 
8.642 | 
10.320 | 
-1.678 | 
| C5H8O | 
Cyclopentanone | 
7.575 | 
9.250 | 
-1.675 | 
| C2F6 | 
hexafluoroethane | 
3.012 | 
4.668 | 
-1.656 | 
| C3H7ONO | 
Propyl nitrite | 
6.848 | 
8.500 | 
-1.652 | 
| C4H8O2 | 
Ethyl acetate | 
6.979 | 
8.620 | 
-1.641 | 
| CH3CH2SH | 
ethanethiol | 
5.747 | 
7.380 | 
-1.633 | 
| CH3CH2COOH | 
Propanoic Acid | 
5.329 | 
6.960 | 
-1.631 | 
| C5H11N | 
Piperidine | 
8.695 | 
10.320 | 
-1.624 | 
| C4H5N | 
Pyrrole | 
6.316 | 
7.940 | 
-1.623 | 
| CH3CH(NH2)CH3 | 
2-Propanamine | 
6.147 | 
7.769 | 
-1.622 | 
| OCS | 
Carbonyl sulfide | 
3.471 | 
5.090 | 
-1.619 | 
| H2Se | 
Hydrogen selenide | 
3.155 | 
4.770 | 
-1.615 | 
| C3H7ONO | 
Propyl nitrite | 
6.887 | 
8.500 | 
-1.613 | 
| CHOCHCHCH3 | 
2-Butenal | 
6.891 | 
8.500 | 
-1.609 | 
| C6H14 | 
Hexane | 
10.026 | 
11.630 | 
-1.603 | 
| C3H4N2 | 
1H-Pyrazole | 
5.627 | 
7.230 | 
-1.603 | 
| C4H8O2 | 
1,4-Dioxane | 
6.830 | 
8.430 | 
-1.600 | 
| CH3COCH2CH3 | 
2-Butanone | 
6.592 | 
8.190 | 
-1.599 | 
| C4H4O2 | 
2-Oxetanone, 4-methylene- | 
6.407 | 
8.000 | 
-1.593 | 
| CHCCH2CH3 | 
1-Butyne | 
5.823 | 
7.410 | 
-1.587 | 
| C5H10 | 
2-Pentene, (E)- | 
8.255 | 
9.839 | 
-1.584 | 
| C4H4O | 
Furan | 
5.649 | 
7.230 | 
-1.581 | 
| CF3CHF2 | 
pentafluoroethane | 
3.043 | 
4.623 | 
-1.580 | 
| NH2CH2CH2CH3 | 
1-Propanamine | 
6.123 | 
7.700 | 
-1.576 | 
| CH3CH2SH | 
ethanethiol | 
5.805 | 
7.380 | 
-1.575 | 
| GeF4 | 
Germanium tetrafluoride | 
2.480 | 
4.050 | 
-1.570 | 
| CH2FCl | 
fluorochloromethane | 
2.956 | 
4.509 | 
-1.553 | 
| C6H6 | 
Benzene | 
8.415 | 
9.959 | 
-1.544 | 
| CH3CCCH3 | 
2-Butyne | 
5.941 | 
7.480 | 
-1.539 | 
| CHF2Cl | 
difluorochloromethane | 
2.903 | 
4.440 | 
-1.536 | 
| CHOCH2CH2CH3 | 
Butanal | 
6.647 | 
8.180 | 
-1.533 | 
| C3H6O3 | 
1,3,5-Trioxane | 
5.500 | 
7.020 | 
-1.519 | 
| C6F6 | 
hexafluorobenzene | 
8.071 | 
9.580 | 
-1.509 | 
| C3H4N2 | 
1H-Imidazole | 
5.590 | 
7.090 | 
-1.500 | 
| C4H10O | 
Ethoxy ethane | 
7.230 | 
8.730 | 
-1.499 | 
| CH2CHCHO | 
Acrolein | 
4.894 | 
6.379 | 
-1.486 | 
| C6H5CN | 
phenyl cyanide | 
10.499 | 
11.981 | 
-1.482 | 
| CH3COOCH3 | 
methyl acetate | 
5.329 | 
6.811 | 
-1.482 | 
| HCOOC2H5 | 
Ethyl formate | 
5.403 | 
6.880 | 
-1.477 | 
| C5H12 | 
Pentane | 
8.404 | 
9.879 | 
-1.476 | 
| Cl | 
Chlorine atom | 
0.712 | 
2.180 | 
-1.468 | 
| C4H10O | 
2-Butanol, (.+/-.)- | 
7.107 | 
8.570 | 
-1.463 | 
| C4H4S | 
Thiophene | 
7.547 | 
9.010 | 
-1.462 | 
| CH2CHCH2CH2CH3 | 
1-pentene | 
8.192 | 
9.650 | 
-1.458 | 
| C5H10 | 
Cyclopentane | 
7.714 | 
9.170 | 
-1.455 | 
| CF3CH2F | 
1,1,1,2-tetrafluoroethane | 
3.101 | 
4.549 | 
-1.448 | 
| SO3 | 
Sulfur trioxide | 
2.857 | 
4.297 | 
-1.441 | 
| C3F6 | 
hexafluoropropene | 
4.398 | 
5.838 | 
-1.440 | 
| C4H10O | 
1-Butanol | 
7.135 | 
8.570 | 
-1.435 | 
| C2H6O2 | 
1,2-Ethanediol | 
4.279 | 
5.710 | 
-1.431 | 
| C4H2 | 
Diacetylene | 
5.400 | 
6.811 | 
-1.411 | 
| CH3CH(CH3)CN | 
Propanenitrile, 2-methyl- | 
6.640 | 
8.049 | 
-1.410 | 
| CH3CCH | 
propyne | 
4.142 | 
5.550 | 
-1.408 | 
| CH3Cl | 
Methyl chloride | 
3.008 | 
4.416 | 
-1.408 | 
| SiF4 | 
Silicon tetrafluoride | 
1.931 | 
3.319 | 
-1.388 | 
| H2S | 
Hydrogen sulfide | 
2.251 | 
3.631 | 
-1.379 | 
| CH2CHCH2CH2CH3 | 
1-pentene | 
8.271 | 
9.650 | 
-1.379 | 
| PF5 | 
Phosphorus pentafluoride | 
2.276 | 
3.650 | 
-1.374 | 
| CH3COOH | 
Acetic acid | 
3.777 | 
5.149 | 
-1.372 | 
| C5H9N | 
Propanenitrile, 2,2-dimethyl- | 
8.224 | 
9.591 | 
-1.367 | 
| F2SO | 
Thionyl Fluoride | 
2.591 | 
3.927 | 
-1.336 | 
| CH3CONH2 | 
Acetamide | 
4.335 | 
5.670 | 
-1.335 | 
| C4H5N | 
(E)-2-Butenenitrile | 
6.869 | 
8.201 | 
-1.332 | 
| CH3CH2NH2 | 
Ethylamine | 
4.539 | 
5.870 | 
-1.331 | 
| C2H5SC2H5 | 
Diethyl sulfide | 
9.241 | 
10.549 | 
-1.308 | 
| CH2CHCHO | 
Acrolein | 
5.072 | 
6.379 | 
-1.307 | 
| CH3CH2CHO | 
Propanal | 
5.051 | 
6.350 | 
-1.299 | 
| CH3OCHO | 
methyl formate | 
3.756 | 
5.050 | 
-1.294 | 
| CH2C(CH3)CH3 | 
1-Propene, 2-methyl- | 
6.596 | 
7.880 | 
-1.285 | 
| C2N2 | 
Cyanogen | 
3.732 | 
5.015 | 
-1.282 | 
| CHONH2 | 
formamide | 
2.818 | 
4.080 | 
-1.262 | 
| CHONH2 | 
formamide | 
2.818 | 
4.080 | 
-1.262 | 
| SO2 | 
Sulfur dioxide | 
2.622 | 
3.882 | 
-1.260 | 
| CH2CO | 
Ketene | 
3.149 | 
4.400 | 
-1.251 | 
| CH3OCH3 | 
Dimethyl ether | 
3.913 | 
5.160 | 
-1.246 | 
| HCl | 
Hydrogen chloride | 
1.282 | 
2.515 | 
-1.233 | 
| AsH3 | 
Arsine | 
4.241 | 
5.468 | 
-1.227 | 
| CH3CH(CH3)CH3 | 
Isobutane | 
6.785 | 
8.009 | 
-1.225 | 
| CH3CH2CH2CH3 | 
Butane | 
6.795 | 
8.020 | 
-1.224 | 
| CH3COCH3 | 
Acetone | 
5.047 | 
6.270 | 
-1.223 | 
| CH3NO2 | 
Methane, nitro- | 
3.588 | 
4.800 | 
-1.212 | 
| CH3CF3 | 
Ethane, 1,1,1-trifluoro- | 
3.193 | 
4.400 | 
-1.206 | 
| CH2CHCH2CH3 | 
1-Butene | 
6.628 | 
7.830 | 
-1.202 | 
| C2H5CN | 
ethyl cyanide | 
5.040 | 
6.240 | 
-1.200 | 
| NF3 | 
Nitrogen trifluoride | 
1.611 | 
2.810 | 
-1.199 | 
| As4 | 
Arsenic tetramer | 
16.113 | 
17.293 | 
-1.180 | 
| SiH4 | 
Silane | 
3.600 | 
4.777 | 
-1.177 | 
| CH3CHCHCH3 | 
2-Butene, (E)- | 
6.707 | 
7.880 | 
-1.173 | 
| CH3CH2OH | 
Ethanol | 
3.947 | 
5.112 | 
-1.166 | 
| CH3SH | 
Methanethiol | 
4.023 | 
5.186 | 
-1.164 | 
| CF4 | 
Carbon tetrafluoride | 
1.664 | 
2.824 | 
-1.160 | 
| N2H4 | 
Hydrazine | 
2.305 | 
3.460 | 
-1.155 | 
| Ar | 
Argon atom | 
0.513 | 
1.664 | 
-1.151 | 
| C3H7OH | 
1-Propanol | 
5.527 | 
6.670 | 
-1.143 | 
| C3H7OH | 
1-Propanol | 
5.532 | 
6.670 | 
-1.138 | 
| CH3CHOHCH3 | 
Isopropyl alcohol | 
5.549 | 
6.670 | 
-1.120 | 
| C3H5Cl | 
1-Propene, 3-chloro- | 
6.285 | 
7.400 | 
-1.115 | 
| CHF3 | 
Methane, trifluoro- | 
1.700 | 
2.801 | 
-1.101 | 
| HCOOH | 
Formic acid | 
2.249 | 
3.319 | 
-1.071 | 
| C2H2 | 
Acetylene | 
2.420 | 
3.487 | 
-1.067 | 
| C2H4O | 
Ethylene oxide | 
3.374 | 
4.431 | 
-1.057 | 
| O3 | 
Ozone | 
2.025 | 
3.079 | 
-1.054 | 
| HCOOH | 
Formic acid | 
2.280 | 
3.319 | 
-1.040 | 
| CH2CHCH3 | 
Propene | 
4.959 | 
5.990 | 
-1.031 | 
| C3H6 | 
Cyclopropane | 
4.614 | 
5.640 | 
-1.026 | 
| P4 | 
Phosphorus tetramer | 
12.565 | 
13.589 | 
-1.024 | 
| NO2 | 
Nitrogen dioxide | 
1.893 | 
2.910 | 
-1.018 | 
| CH2F2 | 
Methane, difluoro- | 
1.750 | 
2.761 | 
-1.010 | 
| N2O | 
Nitrous oxide | 
2.000 | 
2.998 | 
-0.998 | 
| BF3 | 
Borane, trifluoro- | 
1.447 | 
2.420 | 
-0.973 | 
| N(CH3)3 | 
Trimethylamine | 
6.131 | 
7.076 | 
-0.945 | 
| CH3NHCH3 | 
Dimethylamine | 
4.511 | 
5.447 | 
-0.936 | 
| C2H4 | 
Ethylene | 
3.266 | 
4.188 | 
-0.922 | 
| CH3OH | 
Methyl alcohol | 
2.322 | 
3.210 | 
-0.888 | 
| H2CO | 
Formaldehyde | 
1.901 | 
2.770 | 
-0.869 | 
| PH3 | 
Phosphine | 
3.378 | 
4.237 | 
-0.859 | 
| CH3NH2 | 
methyl amine | 
2.895 | 
3.754 | 
-0.859 | 
| CH3CN | 
Acetonitrile | 
3.430 | 
4.280 | 
-0.849 | 
| C3H2N2 | 
Malononitrile | 
4.967 | 
5.790 | 
-0.822 | 
| CO2 | 
Carbon dioxide | 
1.699 | 
2.507 | 
-0.808 | 
| NH3 | 
Ammonia | 
1.318 | 
2.103 | 
-0.785 | 
| CH2CCH2 | 
allene | 
4.919 | 
5.690 | 
-0.771 | 
| HCN | 
Hydrogen cyanide | 
1.825 | 
2.593 | 
-0.768 | 
| CH3CHO | 
Acetaldehyde | 
3.517 | 
4.278 | 
-0.761 | 
| C2H5F | 
fluoroethane | 
3.432 | 
4.164 | 
-0.732 | 
| C3H8 | 
Propane | 
5.192 | 
5.921 | 
-0.730 | 
| H2O | 
Water | 
0.797 | 
1.501 | 
-0.704 | 
| CH3F | 
Methyl fluoride | 
1.838 | 
2.540 | 
-0.702 | 
| C2H6 | 
Ethane | 
3.527 | 
4.226 | 
-0.699 | 
| B2H6 | 
Diborane | 
4.446 | 
5.115 | 
-0.670 | 
| O2 | 
Oxygen diatomic | 
0.907 | 
1.562 | 
-0.655 | 
| C2H6 | 
Ethane | 
3.583 | 
4.226 | 
-0.643 | 
| N2 | 
Nitrogen diatomic | 
1.078 | 
1.710 | 
-0.632 | 
| B3N3H6 | 
borazine | 
7.373 | 
8.000 | 
-0.627 | 
| NO | 
Nitric oxide | 
1.085 | 
1.698 | 
-0.613 | 
| CO | 
Carbon monoxide | 
1.385 | 
1.953 | 
-0.568 | 
| C5H8 | 
Spiropentane | 
7.514 | 
8.049 | 
-0.536 | 
| CO | 
Carbon monoxide | 
1.429 | 
1.953 | 
-0.525 | 
| O2 | 
Oxygen diatomic | 
1.052 | 
1.562 | 
-0.510 | 
| GeH4 | 
Germane | 
4.273 | 
4.770 | 
-0.497 | 
| CH4 | 
Methane | 
1.955 | 
2.448 | 
-0.493 | 
| F2 | 
Fluorine diatomic | 
0.678 | 
1.160 | 
-0.482 | 
| B | 
Boron atom | 
2.557 | 
3.030 | 
-0.473 | 
| N2 | 
Nitrogen diatomic | 
1.242 | 
1.710 | 
-0.468 | 
| HF | 
Hydrogen fluoride | 
0.374 | 
0.800 | 
-0.427 | 
| C5H12 | 
Butane, 2-methyl- | 
8.343 | 
8.770 | 
-0.426 | 
| HD | 
Deuterium hydride | 
0.432 | 
0.791 | 
-0.359 | 
| H2 | 
Hydrogen diatomic | 
0.432 | 
0.787 | 
-0.356 | 
| D2 | 
Deuterium diatomic | 
0.432 | 
0.783 | 
-0.352 | 
| H2+ | 
Hydrogen cation | 
0.323 | 
0.469 | 
-0.147 | 
| Li | 
Lithium atom | 
25.138 | 
24.330 | 
0.808 | 
| Be | 
Beryllium atom | 
6.570 | 
5.600 | 
0.970 | 
| C10H8 | 
Azulene | 
16.562 | 
15.520 | 
1.042 | 
| CaO | 
Calcium monoxide | 
4.427 | 
2.841 | 
1.587 | 
| Na | 
Sodium atom | 
27.991 | 
24.110 | 
3.882 | 
| MgO | 
magnesium oxide | 
10.222 | 
1.750 | 
8.471 |