|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 31.647 | 39.999 | -8.353 |
| CCl4 | Carbon tetrachloride | 7.786 | 10.002 | -2.216 |
| CH3Br | methyl bromide | 3.869 | 5.610 | -1.741 |
| CFCl3 | Trichloromonofluoromethane | 6.221 | 7.931 | -1.709 |
| CF2Cl2 | difluorodichloromethane | 4.696 | 6.370 | -1.675 |
| CH3SCH3 | Dimethyl sulfide | 6.059 | 7.550 | -1.491 |
| CF3Cl | Methane, chlorotrifluoro- | 3.254 | 4.740 | -1.487 |
| H2S | Hydrogen sulfide | 2.280 | 3.631 | -1.350 |
| Cl | Chlorine atom | 0.837 | 2.180 | -1.343 |
| C5H5N | Pyridine | 8.158 | 9.493 | -1.335 |
| C6H5F | Fluorobenzene | 8.894 | 10.200 | -1.306 |
| CH3Cl | Methyl chloride | 3.152 | 4.416 | -1.263 |
| HCl | Hydrogen chloride | 1.316 | 2.515 | -1.198 |
| CH2F2 | Methane, difluoro- | 2.009 | 3.200 | -1.191 |
| Ar | Argon atom | 0.587 | 1.664 | -1.077 |
| C2H2 | Acetylene | 2.425 | 3.487 | -1.061 |
| NO2 | Nitrogen dioxide | 1.892 | 2.910 | -1.018 |
| N2O | Nitrous oxide | 2.078 | 2.998 | -0.920 |
| C2H4 | Ethylene | 3.270 | 4.188 | -0.918 |
| CF4 | Carbon tetrafluoride | 1.964 | 2.824 | -0.860 |
| C3H6 | Cyclopropane | 4.808 | 5.640 | -0.832 |
| CH3CH2OH | Ethanol | 4.325 | 5.112 | -0.788 |
| B | Boron atom | 2.248 | 3.030 | -0.782 |
| CH3OCH3 | Dimethyl ether | 4.397 | 5.160 | -0.763 |
| CH2CCH2 | allene | 4.960 | 5.690 | -0.730 |
| C | Carbon atom | 1.033 | 1.760 | -0.727 |
| HCOOH | Formic acid | 2.606 | 3.319 | -0.714 |
| NH3 | Ammonia | 1.393 | 2.103 | -0.710 |
| H2CO | Formaldehyde | 2.091 | 2.770 | -0.679 |
| H2O | Water | 0.838 | 1.501 | -0.663 |
| O2 | Oxygen diatomic | 0.919 | 1.562 | -0.643 |
| CO2 | Carbon dioxide | 1.872 | 2.507 | -0.635 |
| CH3NH2 | methyl amine | 3.119 | 3.754 | -0.634 |
| NO | Nitric oxide | 1.065 | 1.698 | -0.633 |
| C6H14 | Hexane | 10.857 | 11.447 | -0.590 |
| H | Hydrogen atom | 0.095 | 0.667 | -0.572 |
| N | Nitrogen atom | 0.545 | 1.100 | -0.555 |
| CH3COCH3 | Acetone | 5.555 | 6.096 | -0.542 |
| O | Oxygen atom | 0.267 | 0.802 | -0.535 |
| CH3OH | Methyl alcohol | 2.547 | 3.081 | -0.534 |
| C5H12 | Pentane | 9.056 | 9.579 | -0.523 |
| CH3F | Methyl fluoride | 2.022 | 2.540 | -0.518 |
| CO | Carbon monoxide | 1.456 | 1.953 | -0.497 |
| N2 | Nitrogen diatomic | 1.232 | 1.710 | -0.478 |
| CH3NHCH3 | Dimethylamine | 4.974 | 5.447 | -0.473 |
| CH3CH2CH2CH3 | Butane | 7.220 | 7.688 | -0.468 |
| C2H6 | Ethane | 3.764 | 4.226 | -0.462 |
| F | Fluorine atom | 0.138 | 0.557 | -0.419 |
| CH4 | Methane | 2.032 | 2.448 | -0.416 |
| CH3CH2CH2CH3 | Butane | 7.279 | 7.688 | -0.409 |
| C3H8 | Propane | 5.519 | 5.921 | -0.402 |
| SO2 | Sulfur dioxide | 2.829 | 3.219 | -0.390 |
| CH3CHO | Acetaldehyde | 3.894 | 4.278 | -0.384 |
| HD | Deuterium hydride | 0.455 | 0.791 | -0.335 |
| H2 | Hydrogen diatomic | 0.455 | 0.787 | -0.332 |
| D2 | Deuterium diatomic | 0.455 | 0.783 | -0.328 |
| N(CH3)3 | Trimethylamine | 6.839 | 7.076 | -0.237 |
| He | Helium atom | 0.046 | 0.208 | -0.163 |