|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| Li | Lithium atom | 20.553 | 24.330 | -3.777 |
| Na | Sodium atom | 23.274 | 24.110 | -0.836 |
| CH2F2 | Methane, difluoro- | 2.577 | 3.200 | -0.623 |
| CH3Br | methyl bromide | 5.235 | 5.610 | -0.375 |
| CH3SCH3 | Dimethyl sulfide | 7.281 | 7.550 | -0.269 |
| NO2 | Nitrogen dioxide | 2.650 | 2.910 | -0.260 |
| C3H6 | Cyclopropane | 5.411 | 5.640 | -0.229 |
| CF3Cl | Methane, chlorotrifluoro- | 4.513 | 4.740 | -0.227 |
| Cl | Chlorine atom | 1.971 | 2.180 | -0.209 |
| N2O | Nitrous oxide | 2.791 | 2.998 | -0.207 |
| Ar | Argon atom | 1.471 | 1.664 | -0.194 |
| H2CO | Formaldehyde | 2.593 | 2.770 | -0.176 |
| S | Sulfur atom | 2.725 | 2.900 | -0.175 |
| CH3Cl | Methyl chloride | 4.248 | 4.416 | -0.167 |
| CH3CH2OH | Ethanol | 4.969 | 5.112 | -0.143 |
| H2O | Water | 1.358 | 1.501 | -0.143 |
| H2S | Hydrogen sulfide | 3.496 | 3.631 | -0.134 |
| O | Oxygen atom | 0.668 | 0.802 | -0.134 |
| CH3OCH3 | Dimethyl ether | 5.028 | 5.160 | -0.132 |
| C5H5N | Pyridine | 9.367 | 9.493 | -0.127 |
| HCl | Hydrogen chloride | 2.395 | 2.515 | -0.119 |
| F | Fluorine atom | 0.440 | 0.557 | -0.117 |
| O2 | Oxygen diatomic | 1.453 | 1.562 | -0.109 |
| C2H4 | Ethylene | 4.096 | 4.188 | -0.092 |
| C2H2 | Acetylene | 3.399 | 3.487 | -0.088 |
| CF4 | Carbon tetrafluoride | 2.744 | 2.824 | -0.081 |
| NO | Nitric oxide | 1.620 | 1.698 | -0.078 |
| N | Nitrogen atom | 1.025 | 1.100 | -0.075 |
| HCOOH | Formic acid | 3.248 | 3.319 | -0.071 |
| CO2 | Carbon dioxide | 2.447 | 2.507 | -0.060 |
| CO | Carbon monoxide | 1.896 | 1.953 | -0.057 |
| NH3 | Ammonia | 2.059 | 2.103 | -0.044 |
| C6H5F | Fluorobenzene | 10.162 | 10.200 | -0.038 |
| CH3F | Methyl fluoride | 2.503 | 2.540 | -0.037 |
| C | Carbon atom | 1.723 | 1.760 | -0.037 |
| CF2Cl2 | difluorodichloromethane | 6.364 | 6.370 | -0.007 |
| N2 | Nitrogen diatomic | 1.724 | 1.710 | 0.014 |
| HD | Deuterium hydride | 0.806 | 0.791 | 0.015 |
| H | Hydrogen atom | 0.686 | 0.667 | 0.019 |
| H2 | Hydrogen diatomic | 0.809 | 0.787 | 0.022 |
| D2 | Deuterium diatomic | 0.806 | 0.783 | 0.023 |
| CH3OH | Methyl alcohol | 3.135 | 3.081 | 0.054 |
| C2H6 | Ethane | 4.285 | 4.226 | 0.059 |
| CH4 | Methane | 2.509 | 2.448 | 0.061 |
| CH3NH2 | methyl amine | 3.825 | 3.754 | 0.071 |
| CCl4 | Carbon tetrachloride | 10.085 | 10.002 | 0.083 |
| B | Boron atom | 3.170 | 3.030 | 0.140 |
| CH3COCH3 | Acetone | 6.255 | 6.096 | 0.158 |
| CH3CH2CH2CH3 | Butane | 7.851 | 7.688 | 0.164 |
| C3H8 | Propane | 6.105 | 5.921 | 0.184 |
| C6H14 | Hexane | 11.650 | 11.447 | 0.202 |
| C5H12 | Pentane | 9.782 | 9.579 | 0.203 |
| CH3CHO | Acetaldehyde | 4.495 | 4.278 | 0.217 |
| CH3CH2CH2CH3 | Butane | 7.938 | 7.688 | 0.250 |
| CH3NHCH3 | Dimethylamine | 5.718 | 5.447 | 0.271 |
| CFCl3 | Trichloromonofluoromethane | 8.232 | 7.931 | 0.301 |
| CH2CCH2 | allene | 6.036 | 5.690 | 0.346 |
| Be | Beryllium atom | 6.137 | 5.600 | 0.537 |
| SO2 | Sulfur dioxide | 3.772 | 3.219 | 0.554 |
| N(CH3)3 | Trimethylamine | 7.676 | 7.076 | 0.601 |