|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 30.911 | 39.999 | -9.089 |
| C5H5N | Pyridine | 8.068 | 9.493 | -1.425 |
| CH3SCH3 | Dimethyl sulfide | 6.189 | 7.550 | -1.361 |
| C6H14 | Hexane | 10.394 | 11.447 | -1.053 |
| C2H2 | Acetylene | 2.441 | 3.487 | -1.046 |
| CCl4 | Carbon tetrachloride | 8.964 | 10.002 | -1.039 |
| H2S | Hydrogen sulfide | 2.620 | 3.631 | -1.011 |
| C2H4 | Ethylene | 3.212 | 4.188 | -0.976 |
| C3H6 | Cyclopropane | 4.672 | 5.640 | -0.968 |
| CH3Br | methyl bromide | 4.675 | 5.610 | -0.935 |
| CH3Cl | Methyl chloride | 3.491 | 4.416 | -0.925 |
| CH2F2 | Methane, difluoro- | 2.277 | 3.200 | -0.923 |
| C5H12 | Pentane | 8.668 | 9.579 | -0.911 |
| CH3CH2OH | Ethanol | 4.267 | 5.112 | -0.845 |
| CH3OCH3 | Dimethyl ether | 4.322 | 5.160 | -0.838 |
| CH2CCH2 | allene | 4.908 | 5.690 | -0.782 |
| HCl | Hydrogen chloride | 1.734 | 2.515 | -0.781 |
| CH3CH2CH2CH3 | Butane | 6.907 | 7.688 | -0.781 |
| CF3Cl | Methane, chlorotrifluoro- | 4.007 | 4.740 | -0.734 |
| CH3CH2CH2CH3 | Butane | 6.963 | 7.688 | -0.725 |
| CF2Cl2 | difluorodichloromethane | 5.646 | 6.370 | -0.724 |
| NO2 | Nitrogen dioxide | 2.217 | 2.910 | -0.693 |
| CH3NH2 | methyl amine | 3.099 | 3.754 | -0.654 |
| NH3 | Ammonia | 1.453 | 2.103 | -0.650 |
| CH3COCH3 | Acetone | 5.449 | 6.096 | -0.647 |
| C3H8 | Propane | 5.279 | 5.921 | -0.642 |
| CH3NHCH3 | Dimethylamine | 4.829 | 5.447 | -0.618 |
| N2O | Nitrous oxide | 2.384 | 2.998 | -0.614 |
| CFCl3 | Trichloromonofluoromethane | 7.320 | 7.931 | -0.611 |
| H2CO | Formaldehyde | 2.164 | 2.770 | -0.605 |
| C2H6 | Ethane | 3.624 | 4.226 | -0.603 |
| HCOOH | Formic acid | 2.748 | 3.319 | -0.572 |
| H2O | Water | 0.968 | 1.501 | -0.533 |
| N(CH3)3 | Trimethylamine | 6.553 | 7.076 | -0.523 |
| CH3OH | Methyl alcohol | 2.599 | 3.081 | -0.482 |
| CH4 | Methane | 1.989 | 2.448 | -0.459 |
| CH3CHO | Acetaldehyde | 3.851 | 4.278 | -0.427 |
| HD | Deuterium hydride | 0.374 | 0.791 | -0.417 |
| H2 | Hydrogen diatomic | 0.374 | 0.787 | -0.414 |
| D2 | Deuterium diatomic | 0.374 | 0.783 | -0.409 |
| NO | Nitric oxide | 1.294 | 1.698 | -0.404 |
| CH3F | Methyl fluoride | 2.143 | 2.540 | -0.397 |
| CO2 | Carbon dioxide | 2.117 | 2.507 | -0.390 |
| CO | Carbon monoxide | 1.566 | 1.953 | -0.387 |
| O2 | Oxygen diatomic | 1.194 | 1.562 | -0.368 |
| CF4 | Carbon tetrafluoride | 2.482 | 2.824 | -0.343 |
| N2 | Nitrogen diatomic | 1.413 | 1.710 | -0.297 |
| Ne | Neon atom | 0.295 | 0.381 | -0.086 |
| SO2 | Sulfur dioxide | 3.179 | 3.219 | -0.039 |