|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 31.525 | 39.999 | -8.474 |
| Li | Lithium atom | 20.879 | 24.330 | -3.451 |
| CCl4 | Carbon tetrachloride | 8.860 | 10.002 | -1.142 |
| CH2F2 | Methane, difluoro- | 2.241 | 3.200 | -0.959 |
| CH3SCH3 | Dimethyl sulfide | 6.603 | 7.550 | -0.947 |
| CF3Cl | Methane, chlorotrifluoro- | 3.828 | 4.740 | -0.913 |
| CF2Cl2 | difluorodichloromethane | 5.458 | 6.370 | -0.912 |
| C5H5N | Pyridine | 8.601 | 9.493 | -0.892 |
| C6H5F | Fluorobenzene | 9.338 | 10.200 | -0.862 |
| H2S | Hydrogen sulfide | 2.779 | 3.631 | -0.851 |
| CFCl3 | Trichloromonofluoromethane | 7.147 | 7.931 | -0.783 |
| CH3Cl | Methyl chloride | 3.671 | 4.416 | -0.745 |
| HCl | Hydrogen chloride | 1.792 | 2.515 | -0.722 |
| NO2 | Nitrogen dioxide | 2.210 | 2.910 | -0.700 |
| N2O | Nitrous oxide | 2.378 | 2.998 | -0.620 |
| C2H2 | Acetylene | 2.867 | 3.487 | -0.620 |
| C2H4 | Ethylene | 3.584 | 4.188 | -0.604 |
| C3H6 | Cyclopropane | 5.093 | 5.640 | -0.547 |
| CH3CH2OH | Ethanol | 4.591 | 5.112 | -0.522 |
| CF4 | Carbon tetrafluoride | 2.319 | 2.824 | -0.506 |
| CH3OCH3 | Dimethyl ether | 4.658 | 5.160 | -0.502 |
| H2CO | Formaldehyde | 2.291 | 2.770 | -0.478 |
| C | Carbon atom | 1.286 | 1.760 | -0.474 |
| NH3 | Ammonia | 1.634 | 2.103 | -0.469 |
| HCOOH | Formic acid | 2.859 | 3.319 | -0.460 |
| H2O | Water | 1.053 | 1.501 | -0.448 |
| B | Boron atom | 2.590 | 3.030 | -0.440 |
| O2 | Oxygen diatomic | 1.131 | 1.562 | -0.431 |
| NO | Nitric oxide | 1.285 | 1.698 | -0.414 |
| O | Oxygen atom | 0.398 | 0.802 | -0.404 |
| H | Hydrogen atom | 0.281 | 0.667 | -0.386 |
| N | Nitrogen atom | 0.720 | 1.100 | -0.380 |
| CO2 | Carbon dioxide | 2.139 | 2.507 | -0.369 |
| CH3NH2 | methyl amine | 3.390 | 3.754 | -0.364 |
| CH2CCH2 | allene | 5.368 | 5.690 | -0.322 |
| F | Fluorine atom | 0.240 | 0.557 | -0.317 |
| CH3F | Methyl fluoride | 2.227 | 2.540 | -0.313 |
| CH3OH | Methyl alcohol | 2.786 | 3.081 | -0.295 |
| N2 | Nitrogen diatomic | 1.435 | 1.710 | -0.275 |
| CO | Carbon monoxide | 1.685 | 1.953 | -0.268 |
| CH3COCH3 | Acetone | 5.842 | 6.096 | -0.254 |
| Ne | Neon atom | 0.155 | 0.381 | -0.226 |
| C6H14 | Hexane | 11.224 | 11.447 | -0.224 |
| HD | Deuterium hydride | 0.597 | 0.791 | -0.194 |
| H2 | Hydrogen diatomic | 0.597 | 0.787 | -0.191 |
| C2H6 | Ethane | 4.036 | 4.226 | -0.191 |
| D2 | Deuterium diatomic | 0.597 | 0.783 | -0.186 |
| CH4 | Methane | 2.262 | 2.448 | -0.186 |
| CH3NHCH3 | Dimethylamine | 5.269 | 5.447 | -0.178 |
| C5H12 | Pentane | 9.405 | 9.579 | -0.174 |
| CH3CHO | Acetaldehyde | 4.130 | 4.278 | -0.148 |
| He | Helium atom | 0.095 | 0.208 | -0.113 |
| C3H8 | Propane | 5.819 | 5.921 | -0.103 |
| SO2 | Sulfur dioxide | 3.123 | 3.219 | -0.096 |
| CH3CH2CH2CH3 | Butane | 7.605 | 7.688 | -0.082 |
| N(CH3)3 | Trimethylamine | 7.170 | 7.076 | 0.094 |