| species |
name |
calculated |
experimental |
difference |
| C4H8O2 |
Butanoic acid |
7.423 |
|
|
| C60 |
Buckminsterfullerene |
72.935 |
79.000 |
-6.064 |
| ClF3 |
Chlorine trifluoride |
2.927 |
7.483 |
-4.556 |
| SiH3Cl |
chlorosilane |
4.852 |
9.113 |
-4.261 |
| ClF3 |
Chlorine trifluoride |
3.523 |
7.483 |
-3.960 |
| PBr3 |
Phosphorus tribromide |
10.821 |
14.380 |
-3.559 |
| C16H10 |
Pyrene |
26.316 |
29.720 |
-3.404 |
| Al2Cl6 |
Aluminum, di-μ-chlorotetrachlorodi- |
15.087 |
17.886 |
-2.799 |
| AsCl3 |
Arsenous trichloride |
8.728 |
11.370 |
-2.642 |
| CH2Br2 |
dibromomethane |
6.059 |
8.680 |
-2.621 |
| CS2 |
Carbon disulfide |
6.222 |
8.749 |
-2.527 |
| CSe2 |
Carbon diselenide |
8.762 |
11.269 |
-2.507 |
| CCl4 |
Carbon tetrachloride |
7.529 |
10.002 |
-2.473 |
| Cl2CS |
Thiophosgene |
7.139 |
9.573 |
-2.434 |
| BCl3 |
Borane, trichloro- |
6.306 |
8.700 |
-2.394 |
| BBr3 |
Boron tribromide |
8.984 |
11.351 |
-2.367 |
| CH2CHCHCH2 |
1,3-Butadiene |
6.545 |
8.881 |
-2.336 |
| CH2Cl2 |
Methylene chloride |
4.416 |
6.659 |
-2.243 |
| Br2 |
Bromine diatomic |
4.219 |
6.431 |
-2.213 |
| CHCl2CHF2 |
1,1-dichloro-2,2-difluoroethane |
6.215 |
8.401 |
-2.186 |
| CHCl3 |
Chloroform |
5.949 |
8.129 |
-2.180 |
| (CH3)3CC(CH3)3 |
tetramethylbutane |
13.453 |
15.610 |
-2.156 |
| HCCCl |
Chloroacetylene |
3.926 |
6.070 |
-2.144 |
| Cl2 |
Chlorine diatomic |
2.583 |
4.610 |
-2.027 |
| C10H8 |
naphthalene |
15.428 |
17.400 |
-1.972 |
| P |
Phosphorus atom |
1.736 |
3.630 |
-1.894 |
| C6H5CHO |
benzaldehyde |
10.915 |
12.800 |
-1.885 |
| CH2ClCH2Cl |
Ethane, 1,2-dichloro- |
6.134 |
8.000 |
-1.867 |
| CF2Cl2 |
difluorodichloromethane |
4.512 |
6.370 |
-1.858 |
| BrCN |
Cyanogen bromide |
3.995 |
5.824 |
-1.828 |
| CH3Br |
methyl bromide |
3.790 |
5.610 |
-1.820 |
| C24H12 |
Coronene |
40.711 |
42.499 |
-1.789 |
| C9H20 |
Nonane |
15.585 |
17.370 |
-1.785 |
| C10H22 |
Decane |
17.323 |
19.100 |
-1.777 |
| CF3Br |
Bromotrifluoromethane |
3.910 |
5.650 |
-1.740 |
| BeH2 |
beryllium dihydride |
2.610 |
4.340 |
-1.730 |
| C6H15N |
triethylamine |
11.671 |
13.380 |
-1.708 |
| CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.810 |
6.499 |
-1.690 |
| HBr |
hydrogen bromide |
1.941 |
3.616 |
-1.675 |
| C2H6O2S |
Dimethyl sulfone |
6.728 |
8.401 |
-1.673 |
| CH3SCH3 |
Dimethyl sulfide |
5.879 |
7.550 |
-1.671 |
| C2H4S |
Thiirane |
5.249 |
6.910 |
-1.661 |
| CH2FCH2Cl |
Ethane, 1-chloro-2-fluoro- |
4.844 |
6.499 |
-1.656 |
| C6H4Cl2 |
1,3-dichlorobenzene |
12.078 |
13.729 |
-1.651 |
| C2H5Br |
Ethyl bromide |
5.702 |
7.280 |
-1.578 |
| H2Se |
Hydrogen selenide |
3.197 |
4.770 |
-1.573 |
| CH2ClCH2OH |
2-Chloroethanol |
5.330 |
6.880 |
-1.550 |
| CF3Cl |
Methane, chlorotrifluoro- |
3.120 |
4.650 |
-1.530 |
| CH3CH2SH |
ethanethiol |
5.866 |
7.380 |
-1.514 |
| OCS |
Carbonyl sulfide |
3.611 |
5.090 |
-1.480 |
| As4 |
Arsenic tetramer |
15.829 |
17.293 |
-1.465 |
| C4H5N |
Pyrrole |
6.497 |
7.940 |
-1.443 |
| CH3CH2CH2CN |
Butanenitrile |
6.972 |
8.400 |
-1.428 |
| C6H12 |
hex-1-ene |
10.224 |
11.650 |
-1.427 |
| CH3CH2SH |
ethanethiol |
5.964 |
7.380 |
-1.416 |
| H2S |
Hydrogen sulfide |
2.226 |
3.631 |
-1.405 |
| C4H4O |
Furan |
5.847 |
7.230 |
-1.383 |
| CH3Cl |
Methyl chloride |
3.035 |
4.416 |
-1.381 |
| CHCCH2CH3 |
1-Butyne |
6.045 |
7.410 |
-1.365 |
| C5H10O |
3-Pentanone |
8.570 |
9.930 |
-1.360 |
| C6H6 |
Benzene |
8.610 |
9.959 |
-1.349 |
| CH3SOCH3 |
Dimethyl sulfoxide |
6.644 |
7.969 |
-1.326 |
| Si2H6 |
disilane |
8.095 |
9.410 |
-1.314 |
| C4H10O |
Methyl propyl ether |
7.555 |
8.860 |
-1.305 |
| NH2CH2CH2CH3 |
1-Propanamine |
6.399 |
7.700 |
-1.301 |
| C3H7OC3H7 |
di-n-propyl ether |
10.933 |
12.219 |
-1.287 |
| CH2CHCHO |
Acrolein |
5.094 |
6.379 |
-1.285 |
| C5H8O |
Cyclopentanone |
7.965 |
9.250 |
-1.284 |
| CH3CCH |
propyne |
4.280 |
5.550 |
-1.270 |
| CH3CH2COOH |
Propanoic Acid |
5.700 |
6.960 |
-1.261 |
| C3H4N2 |
1H-Imidazole |
5.836 |
7.090 |
-1.254 |
| HCl |
Hydrogen chloride |
1.267 |
2.515 |
-1.248 |
| O3 |
Ozone |
1.861 |
3.079 |
-1.219 |
| SF6 |
Sulfur Hexafluoride |
3.273 |
4.490 |
-1.217 |
| CF3CHF2 |
pentafluoroethane |
3.411 |
4.623 |
-1.212 |
| C3H7OC3H7 |
di-n-propyl ether |
11.030 |
12.219 |
-1.190 |
| C3H7ONO |
Propyl nitrite |
7.332 |
8.500 |
-1.168 |
| CH2CO |
Ketene |
3.236 |
4.400 |
-1.164 |
| SeF6 |
Selenium hexafluoride |
4.160 |
5.320 |
-1.160 |
| AsH3 |
Arsine |
4.326 |
5.468 |
-1.142 |
| CH3SH |
Methanethiol |
4.048 |
5.186 |
-1.138 |
| C4H8O2 |
Ethyl acetate |
7.483 |
8.620 |
-1.137 |
| CH2CHCHO |
Acrolein |
5.252 |
6.379 |
-1.127 |
| N2H4 |
Hydrazine |
2.348 |
3.460 |
-1.112 |
| CH3CH(CH3)CN |
Propanenitrile, 2-methyl- |
6.938 |
8.049 |
-1.111 |
| C4H10O |
1-Butanol |
7.462 |
8.570 |
-1.107 |
| C4H2 |
Diacetylene |
5.725 |
6.811 |
-1.086 |
| HCOOC2H5 |
Ethyl formate |
5.805 |
6.880 |
-1.076 |
| C2H2 |
Acetylene |
2.412 |
3.487 |
-1.074 |
| CH2CHCH2CH3 |
1-Butene |
6.770 |
7.830 |
-1.060 |
| C3H6O3 |
1,3,5-Trioxane |
5.969 |
7.020 |
-1.051 |
| SO2 |
Sulfur dioxide |
2.835 |
3.882 |
-1.047 |
| CH3NO2 |
Methane, nitro- |
3.763 |
4.800 |
-1.037 |
| CH3OCH3 |
Dimethyl ether |
4.129 |
5.160 |
-1.031 |
| C2N2 |
Cyanogen |
3.985 |
5.015 |
-1.030 |
| CH3CH2CHO |
Propanal |
5.323 |
6.350 |
-1.027 |
| NF3 |
Nitrogen trifluoride |
1.802 |
2.810 |
-1.008 |
| CH3CH2CH2CH3 |
Butane |
7.022 |
8.020 |
-0.998 |
| SO3 |
Sulfur trioxide |
3.300 |
4.297 |
-0.998 |
| CHONH2 |
formamide |
3.083 |
4.080 |
-0.996 |
| CHONH2 |
formamide |
3.083 |
4.080 |
-0.996 |
| SiH4 |
Silane |
3.785 |
4.777 |
-0.993 |
| CH3CH2OH |
Ethanol |
4.124 |
5.112 |
-0.989 |
| GeF4 |
Germanium tetrafluoride |
3.062 |
4.050 |
-0.988 |
| C2H5CN |
ethyl cyanide |
5.255 |
6.240 |
-0.985 |
| F2SO |
Thionyl Fluoride |
2.944 |
3.927 |
-0.983 |
| C2H4 |
Ethylene |
3.218 |
4.188 |
-0.970 |
| NO2 |
Nitrogen dioxide |
1.942 |
2.910 |
-0.968 |
| CH2CHCH3 |
Propene |
5.023 |
5.990 |
-0.967 |
| C3F6 |
hexafluoropropene |
4.887 |
5.838 |
-0.951 |
| C3H6 |
Cyclopropane |
4.707 |
5.640 |
-0.933 |
| CH3COCH3 |
Acetone |
5.347 |
6.270 |
-0.923 |
| C2H4O |
Ethylene oxide |
3.509 |
4.431 |
-0.922 |
| PF5 |
Phosphorus pentafluoride |
2.742 |
3.650 |
-0.908 |
| CHF3 |
Methane, trifluoro- |
1.898 |
2.801 |
-0.902 |
| C3H7OH |
1-Propanol |
5.771 |
6.670 |
-0.898 |
| N2O |
Nitrous oxide |
2.119 |
2.998 |
-0.879 |
| CH2F2 |
Methane, difluoro- |
1.894 |
2.761 |
-0.867 |
| HCOOH |
Formic acid |
2.475 |
3.319 |
-0.845 |
| PH3 |
Phosphine |
3.415 |
4.237 |
-0.822 |
| CH2CCH2 |
allene |
4.881 |
5.690 |
-0.809 |
| CH3OH |
Methyl alcohol |
2.404 |
3.210 |
-0.806 |
| HCOOH |
Formic acid |
2.515 |
3.319 |
-0.804 |
| NH3 |
Ammonia |
1.318 |
2.103 |
-0.785 |
| CH3NH2 |
methyl amine |
2.974 |
3.754 |
-0.780 |
| H2CO |
Formaldehyde |
1.997 |
2.770 |
-0.772 |
| HCN |
Hydrogen cyanide |
1.870 |
2.593 |
-0.724 |
| BF3 |
Borane, trifluoro- |
1.697 |
2.420 |
-0.723 |
| H2O |
Water |
0.783 |
1.501 |
-0.718 |
| CH3CN |
Acetonitrile |
3.579 |
4.280 |
-0.700 |
| O2 |
Oxygen diatomic |
0.888 |
1.562 |
-0.674 |
| CO2 |
Carbon dioxide |
1.854 |
2.507 |
-0.654 |
| C2H6 |
Ethane |
3.577 |
4.226 |
-0.649 |
| CH3F |
Methyl fluoride |
1.912 |
2.540 |
-0.628 |
| O2 |
Oxygen diatomic |
0.970 |
1.562 |
-0.592 |
| NO |
Nitric oxide |
1.107 |
1.698 |
-0.591 |
| C3H8 |
Propane |
5.341 |
5.921 |
-0.580 |
| C2H6 |
Ethane |
3.648 |
4.226 |
-0.578 |
| CH3CHO |
Acetaldehyde |
3.739 |
4.278 |
-0.539 |
| B2H6 |
Diborane |
4.598 |
5.115 |
-0.518 |
| F2 |
Fluorine diatomic |
0.648 |
1.160 |
-0.513 |
| CH4 |
Methane |
1.960 |
2.448 |
-0.488 |
| CO |
Carbon monoxide |
1.506 |
1.953 |
-0.448 |
| HF |
Hydrogen fluoride |
0.361 |
0.800 |
-0.439 |
| N2 |
Nitrogen diatomic |
1.280 |
1.710 |
-0.430 |
| GeH4 |
Germane |
4.479 |
4.770 |
-0.291 |
| N2 |
Nitrogen diatomic |
1.960 |
1.710 |
0.250 |
| C10H8 |
Azulene |
16.914 |
15.520 |
1.394 |
| CaO |
Calcium monoxide |
6.265 |
2.841 |
3.424 |
| K |
Potassium atom |
51.871 |
43.400 |
8.471 |