|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| O2 | Oxygen diatomic | -3.941 | 1.562 | -5.502 |
| CCl4 | Carbon tetrachloride | 6.996 | 10.002 | -3.006 |
| C6H5F | Fluorobenzene | 7.866 | 10.200 | -2.334 |
| CFCl3 | Trichloromonofluoromethane | 5.655 | 7.931 | -2.276 |
| C5H5N | Pyridine | 7.301 | 9.493 | -2.193 |
| CF2Cl2 | difluorodichloromethane | 4.270 | 6.370 | -2.101 |
| CH3SCH3 | Dimethyl sulfide | 5.600 | 7.550 | -1.950 |
| C6H14 | Hexane | 9.506 | 11.447 | -1.942 |
| CF3Cl | Methane, chlorotrifluoro- | 2.932 | 4.740 | -1.809 |
| NO2 | Nitrogen dioxide | 1.229 | 2.910 | -1.681 |
| C5H12 | Pentane | 7.944 | 9.579 | -1.634 |
| CH3Cl | Methyl chloride | 2.851 | 4.416 | -1.565 |
| H2S | Hydrogen sulfide | 2.093 | 3.631 | -1.537 |
| C2H2 | Acetylene | 1.960 | 3.487 | -1.527 |
| HCl | Hydrogen chloride | 1.017 | 2.515 | -1.498 |
| CH2F2 | Methane, difluoro- | 1.747 | 3.200 | -1.453 |
| CH2CCH2 | allene | 4.242 | 5.690 | -1.448 |
| Ar | Argon atom | 0.237 | 1.664 | -1.428 |
| C2H4 | Ethylene | 2.783 | 4.188 | -1.405 |
| C3H6 | Cyclopropane | 4.307 | 5.640 | -1.333 |
| CH3CH2OH | Ethanol | 3.787 | 5.112 | -1.325 |
| CH3OCH3 | Dimethyl ether | 3.838 | 5.160 | -1.322 |
| CH3CH2CH2CH3 | Butane | 6.398 | 7.688 | -1.290 |
| CH3COCH3 | Acetone | 4.885 | 6.096 | -1.212 |
| NO | Nitric oxide | 0.514 | 1.698 | -1.184 |
| N(CH3)3 | Trimethylamine | 5.912 | 7.076 | -1.164 |
| CH3NHCH3 | Dimethylamine | 4.306 | 5.447 | -1.142 |
| NH3 | Ammonia | 1.015 | 2.103 | -1.087 |
| CH3NH2 | methyl amine | 2.666 | 3.754 | -1.087 |
| CF4 | Carbon tetrafluoride | 1.759 | 2.824 | -1.066 |
| C3H8 | Propane | 4.863 | 5.921 | -1.059 |
| HCOOH | Formic acid | 2.351 | 3.319 | -0.968 |
| H2CO | Formaldehyde | 1.810 | 2.770 | -0.959 |
| CH3CHO | Acetaldehyde | 3.387 | 4.278 | -0.891 |
| C2H6 | Ethane | 3.339 | 4.226 | -0.887 |
| H2O | Water | 0.647 | 1.501 | -0.854 |
| CH3OH | Methyl alcohol | 2.229 | 3.081 | -0.852 |
| N2O | Nitrous oxide | 2.227 | 2.998 | -0.771 |
| CH3F | Methyl fluoride | 1.773 | 2.540 | -0.767 |
| Be | Beryllium atom | 4.889 | 5.600 | -0.711 |
| C | Carbon atom | 1.065 | 1.760 | -0.695 |
| CH4 | Methane | 1.797 | 2.448 | -0.651 |
| O | Oxygen atom | 0.243 | 0.802 | -0.559 |
| CO2 | Carbon dioxide | 1.990 | 2.507 | -0.517 |
| N2 | Nitrogen diatomic | 1.198 | 1.710 | -0.512 |
| CO | Carbon monoxide | 1.450 | 1.953 | -0.503 |
| F | Fluorine atom | 0.093 | 0.557 | -0.464 |
| N | Nitrogen atom | 0.642 | 1.100 | -0.458 |
| Ne | Neon atom | 0.035 | 0.381 | -0.346 |
| SO2 | Sulfur dioxide | 3.205 | 3.219 | -0.014 |
| Li | Lithium atom | 25.069 | 24.330 | 0.739 |
| Na | Sodium atom | 32.442 | 24.110 | 8.333 |