|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| Li | Lithium atom | 22.001 | 24.330 | -2.329 |
| CH2F2 | Methane, difluoro- | 2.609 | 3.200 | -0.591 |
| CH3Br | methyl bromide | 5.278 | 5.610 | -0.332 |
| NO2 | Nitrogen dioxide | 2.674 | 2.910 | -0.236 |
| CH3SCH3 | Dimethyl sulfide | 7.339 | 7.550 | -0.211 |
| C3H6 | Cyclopropane | 5.448 | 5.640 | -0.192 |
| Cl | Chlorine atom | 1.988 | 2.180 | -0.192 |
| Ar | Argon atom | 1.483 | 1.664 | -0.181 |
| N2O | Nitrous oxide | 2.818 | 2.998 | -0.180 |
| CF3Cl | Methane, chlorotrifluoro- | 4.581 | 4.740 | -0.160 |
| H2CO | Formaldehyde | 2.619 | 2.770 | -0.151 |
| CH3Cl | Methyl chloride | 4.281 | 4.416 | -0.135 |
| H2O | Water | 1.375 | 1.501 | -0.126 |
| O | Oxygen atom | 0.677 | 0.802 | -0.125 |
| F | Fluorine atom | 0.445 | 0.557 | -0.112 |
| CH3CH2OH | Ethanol | 5.009 | 5.112 | -0.103 |
| H2S | Hydrogen sulfide | 3.532 | 3.631 | -0.099 |
| HCl | Hydrogen chloride | 2.417 | 2.515 | -0.098 |
| O2 | Oxygen diatomic | 1.467 | 1.562 | -0.095 |
| CH3OCH3 | Dimethyl ether | 5.073 | 5.160 | -0.087 |
| C2H4 | Ethylene | 4.125 | 4.188 | -0.063 |
| C2H2 | Acetylene | 3.424 | 3.487 | -0.062 |
| NO | Nitric oxide | 1.636 | 1.698 | -0.062 |
| N | Nitrogen atom | 1.056 | 1.100 | -0.044 |
| C5H5N | Pyridine | 9.451 | 9.493 | -0.042 |
| CO | Carbon monoxide | 1.914 | 1.953 | -0.039 |
| CF4 | Carbon tetrafluoride | 2.791 | 2.824 | -0.033 |
| CO2 | Carbon dioxide | 2.474 | 2.507 | -0.033 |
| HCOOH | Formic acid | 3.289 | 3.319 | -0.030 |
| NH3 | Ammonia | 2.080 | 2.103 | -0.023 |
| CH3F | Methyl fluoride | 2.524 | 2.540 | -0.016 |
| C | Carbon atom | 1.773 | 1.760 | 0.013 |
| HD | Deuterium hydride | 0.807 | 0.791 | 0.016 |
| H2 | Hydrogen diatomic | 0.807 | 0.787 | 0.020 |
| D2 | Deuterium diatomic | 0.807 | 0.783 | 0.024 |
| H | Hydrogen atom | 0.694 | 0.667 | 0.027 |
| N2 | Nitrogen diatomic | 1.737 | 1.710 | 0.027 |
| C6H5F | Fluorobenzene | 10.264 | 10.200 | 0.064 |
| CH4 | Methane | 2.520 | 2.448 | 0.072 |
| CF2Cl2 | difluorodichloromethane | 6.449 | 6.370 | 0.078 |
| CH3OH | Methyl alcohol | 3.163 | 3.081 | 0.082 |
| C2H6 | Ethane | 4.308 | 4.226 | 0.082 |
| CH3NH2 | methyl amine | 3.857 | 3.754 | 0.103 |
| CCl4 | Carbon tetrachloride | 10.212 | 10.002 | 0.210 |
| CH3COCH3 | Acetone | 6.309 | 6.096 | 0.213 |
| B | Boron atom | 3.245 | 3.030 | 0.215 |
| C3H8 | Propane | 6.140 | 5.921 | 0.218 |
| Na | Sodium atom | 24.337 | 24.110 | 0.227 |
| CH3CHO | Acetaldehyde | 4.538 | 4.278 | 0.260 |
| C5H12 | Pentane | 9.844 | 9.579 | 0.265 |
| C6H14 | Hexane | 11.723 | 11.447 | 0.276 |
| CH3CH2CH2CH3 | Butane | 7.985 | 7.688 | 0.297 |
| CH3NHCH3 | Dimethylamine | 5.765 | 5.447 | 0.318 |
| CH2CCH2 | allene | 6.087 | 5.690 | 0.397 |
| CFCl3 | Trichloromonofluoromethane | 8.337 | 7.931 | 0.406 |
| SO2 | Sulfur dioxide | 3.823 | 3.219 | 0.604 |
| N(CH3)3 | Trimethylamine | 7.739 | 7.076 | 0.663 |
| Be | Beryllium atom | 6.356 | 5.600 | 0.756 |