|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| Li | Lithium atom | 22.062 | 24.330 | -2.268 |
| CH2F2 | Methane, difluoro- | 2.581 | 3.200 | -0.619 |
| CH3Br | methyl bromide | 5.255 | 5.610 | -0.355 |
| CH3SCH3 | Dimethyl sulfide | 7.286 | 7.550 | -0.264 |
| NO2 | Nitrogen dioxide | 2.666 | 2.910 | -0.244 |
| C3H6 | Cyclopropane | 5.404 | 5.640 | -0.236 |
| CF3Cl | Methane, chlorotrifluoro- | 4.541 | 4.740 | -0.199 |
| Cl | Chlorine atom | 1.984 | 2.180 | -0.196 |
| N2O | Nitrous oxide | 2.806 | 2.998 | -0.192 |
| Ar | Argon atom | 1.480 | 1.664 | -0.184 |
| H2CO | Formaldehyde | 2.592 | 2.770 | -0.178 |
| CH3Cl | Methyl chloride | 4.255 | 4.416 | -0.161 |
| CH3CH2OH | Ethanol | 4.955 | 5.112 | -0.158 |
| CH3OCH3 | Dimethyl ether | 5.013 | 5.160 | -0.146 |
| H2O | Water | 1.358 | 1.501 | -0.143 |
| O | Oxygen atom | 0.676 | 0.802 | -0.126 |
| F | Fluorine atom | 0.444 | 0.557 | -0.113 |
| H2S | Hydrogen sulfide | 3.518 | 3.631 | -0.113 |
| HCl | Hydrogen chloride | 2.409 | 2.515 | -0.106 |
| C5H5N | Pyridine | 9.397 | 9.493 | -0.096 |
| O2 | Oxygen diatomic | 1.466 | 1.562 | -0.095 |
| C2H4 | Ethylene | 4.105 | 4.188 | -0.083 |
| C2H2 | Acetylene | 3.416 | 3.487 | -0.071 |
| NO | Nitric oxide | 1.631 | 1.698 | -0.067 |
| HCOOH | Formic acid | 3.256 | 3.319 | -0.064 |
| CF4 | Carbon tetrafluoride | 2.762 | 2.824 | -0.063 |
| CO2 | Carbon dioxide | 2.459 | 2.507 | -0.048 |
| CO | Carbon monoxide | 1.906 | 1.953 | -0.047 |
| NH3 | Ammonia | 2.056 | 2.103 | -0.047 |
| N | Nitrogen atom | 1.057 | 1.100 | -0.043 |
| CH3F | Methyl fluoride | 2.497 | 2.540 | -0.043 |
| HD | Deuterium hydride | 0.799 | 0.791 | 0.008 |
| H2 | Hydrogen diatomic | 0.799 | 0.787 | 0.011 |
| C | Carbon atom | 1.772 | 1.760 | 0.012 |
| D2 | Deuterium diatomic | 0.799 | 0.783 | 0.016 |
| H | Hydrogen atom | 0.685 | 0.667 | 0.018 |
| N2 | Nitrogen diatomic | 1.732 | 1.710 | 0.022 |
| CF2Cl2 | difluorodichloromethane | 6.397 | 6.370 | 0.027 |
| C2H6 | Ethane | 4.267 | 4.226 | 0.041 |
| CH3OH | Methyl alcohol | 3.126 | 3.081 | 0.045 |
| CH4 | Methane | 2.496 | 2.448 | 0.048 |
| CH3NH2 | methyl amine | 3.814 | 3.754 | 0.061 |
| CCl4 | Carbon tetrachloride | 10.133 | 10.002 | 0.131 |
| CH3COCH3 | Acetone | 6.247 | 6.096 | 0.151 |
| C3H8 | Propane | 6.083 | 5.921 | 0.162 |
| C6H14 | Hexane | 11.618 | 11.447 | 0.171 |
| C5H12 | Pentane | 9.755 | 9.579 | 0.176 |
| B | Boron atom | 3.235 | 3.030 | 0.205 |
| CH3CHO | Acetaldehyde | 4.492 | 4.278 | 0.214 |
| CH3CH2CH2CH3 | Butane | 7.912 | 7.688 | 0.225 |
| CH3NHCH3 | Dimethylamine | 5.702 | 5.447 | 0.254 |
| CFCl3 | Trichloromonofluoromethane | 8.273 | 7.931 | 0.342 |
| CH2CCH2 | allene | 6.061 | 5.690 | 0.371 |
| SO2 | Sulfur dioxide | 3.795 | 3.219 | 0.577 |
| N(CH3)3 | Trimethylamine | 7.656 | 7.076 | 0.580 |
| Be | Beryllium atom | 6.352 | 5.600 | 0.752 |
| Na | Sodium atom | 24.938 | 24.110 | 0.828 |