|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| Li | Lithium atom | 21.256 | 24.330 | -3.074 |
| CH2F2 | Methane, difluoro- | 2.561 | 3.200 | -0.639 |
| CH3SCH3 | Dimethyl sulfide | 7.235 | 7.550 | -0.315 |
| C3H6 | Cyclopropane | 5.325 | 5.640 | -0.315 |
| CH3OCH3 | Dimethyl ether | 4.918 | 5.160 | -0.242 |
| CH3CH2OH | Ethanol | 4.873 | 5.112 | -0.239 |
| H2O | Water | 1.269 | 1.501 | -0.232 |
| H2CO | Formaldehyde | 2.542 | 2.770 | -0.227 |
| NO2 | Nitrogen dioxide | 2.687 | 2.910 | -0.224 |
| H2S | Hydrogen sulfide | 3.417 | 3.631 | -0.213 |
| N2O | Nitrous oxide | 2.807 | 2.998 | -0.191 |
| HD | Deuterium hydride | 0.603 | 0.791 | -0.188 |
| H2 | Hydrogen diatomic | 0.603 | 0.787 | -0.184 |
| D2 | Deuterium diatomic | 0.603 | 0.783 | -0.180 |
| C2H4 | Ethylene | 4.025 | 4.188 | -0.162 |
| NH3 | Ammonia | 1.949 | 2.103 | -0.154 |
| CH3Cl | Methyl chloride | 4.273 | 4.416 | -0.143 |
| C2H2 | Acetylene | 3.377 | 3.487 | -0.110 |
| C5H5N | Pyridine | 9.383 | 9.493 | -0.110 |
| HCl | Hydrogen chloride | 2.412 | 2.515 | -0.103 |
| CH3F | Methyl fluoride | 2.440 | 2.540 | -0.100 |
| CF3Cl | Methane, chlorotrifluoro- | 4.646 | 4.740 | -0.095 |
| O2 | Oxygen diatomic | 1.479 | 1.562 | -0.082 |
| C2H6 | Ethane | 4.167 | 4.226 | -0.059 |
| NO | Nitric oxide | 1.644 | 1.698 | -0.054 |
| HCOOH | Formic acid | 3.270 | 3.319 | -0.049 |
| CH3NH2 | methyl amine | 3.717 | 3.754 | -0.037 |
| CH3OH | Methyl alcohol | 3.046 | 3.081 | -0.034 |
| CH4 | Methane | 2.415 | 2.448 | -0.033 |
| CO2 | Carbon dioxide | 2.483 | 2.507 | -0.024 |
| CO | Carbon monoxide | 1.931 | 1.953 | -0.022 |
| CF4 | Carbon tetrafluoride | 2.808 | 2.824 | -0.017 |
| N2 | Nitrogen diatomic | 1.731 | 1.710 | 0.021 |
| C3H8 | Propane | 5.985 | 5.921 | 0.064 |
| C6H14 | Hexane | 11.515 | 11.447 | 0.068 |
| C5H12 | Pentane | 9.655 | 9.579 | 0.076 |
| CH3CH2CH2CH3 | Butane | 7.815 | 7.688 | 0.127 |
| CH3COCH3 | Acetone | 6.231 | 6.096 | 0.134 |
| CH3NHCH3 | Dimethylamine | 5.602 | 5.447 | 0.155 |
| CH3CHO | Acetaldehyde | 4.461 | 4.278 | 0.183 |
| CF2Cl2 | difluorodichloromethane | 6.578 | 6.370 | 0.208 |
| CH2CCH2 | allene | 5.992 | 5.690 | 0.302 |
| CCl4 | Carbon tetrachloride | 10.470 | 10.002 | 0.468 |
| SO2 | Sulfur dioxide | 3.686 | 3.219 | 0.468 |
| N(CH3)3 | Trimethylamine | 7.562 | 7.076 | 0.486 |
| CFCl3 | Trichloromonofluoromethane | 8.530 | 7.931 | 0.599 |