|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 36.493 | 39.999 | -3.507 |
| CH2F2 | Methane, difluoro- | 2.319 | 3.200 | -0.881 |
| C6H14 | Hexane | 10.791 | 11.447 | -0.656 |
| CH3SCH3 | Dimethyl sulfide | 6.951 | 7.550 | -0.599 |
| CH3OCH3 | Dimethyl ether | 4.561 | 5.160 | -0.599 |
| CH3CH2OH | Ethanol | 4.540 | 5.112 | -0.573 |
| C3H6 | Cyclopropane | 5.091 | 5.640 | -0.549 |
| CF3Cl | Methane, chlorotrifluoro- | 4.197 | 4.740 | -0.544 |
| C5H12 | Pentane | 9.073 | 9.579 | -0.506 |
| C5H5N | Pyridine | 9.013 | 9.493 | -0.480 |
| C6H5F | Fluorobenzene | 9.761 | 10.200 | -0.439 |
| HCOOH | Formic acid | 2.895 | 3.319 | -0.424 |
| CF4 | Carbon tetrafluoride | 2.425 | 2.824 | -0.400 |
| NO2 | Nitrogen dioxide | 2.526 | 2.910 | -0.384 |
| N2O | Nitrous oxide | 2.614 | 2.998 | -0.384 |
| CH3COCH3 | Acetone | 5.714 | 6.096 | -0.382 |
| CH3CH2CH2CH3 | Butane | 7.306 | 7.688 | -0.382 |
| CH3Br | methyl bromide | 5.249 | 5.610 | -0.361 |
| H2CO | Formaldehyde | 2.410 | 2.770 | -0.360 |
| CF2Cl2 | difluorodichloromethane | 6.045 | 6.370 | -0.326 |
| CH3CH2CH2CH3 | Butane | 7.371 | 7.688 | -0.317 |
| H2O | Water | 1.220 | 1.501 | -0.282 |
| CCl4 | Carbon tetrachloride | 9.728 | 10.002 | -0.274 |
| CH3Cl | Methyl chloride | 4.167 | 4.416 | -0.249 |
| CH3NH2 | methyl amine | 3.507 | 3.754 | -0.247 |
| CO2 | Carbon dioxide | 2.261 | 2.507 | -0.246 |
| CH3NHCH3 | Dimethylamine | 5.204 | 5.447 | -0.244 |
| C3H8 | Propane | 5.681 | 5.921 | -0.241 |
| CH3F | Methyl fluoride | 2.302 | 2.540 | -0.238 |
| NH3 | Ammonia | 1.873 | 2.103 | -0.229 |
| CH3OH | Methyl alcohol | 2.857 | 3.081 | -0.223 |
| C2H6 | Ethane | 4.009 | 4.226 | -0.218 |
| CH3CHO | Acetaldehyde | 4.098 | 4.278 | -0.180 |
| CO | Carbon monoxide | 1.791 | 1.953 | -0.162 |
| N(CH3)3 | Trimethylamine | 6.920 | 7.076 | -0.155 |
| H2S | Hydrogen sulfide | 3.486 | 3.631 | -0.144 |
| C2H4 | Ethylene | 4.047 | 4.188 | -0.141 |
| NO | Nitric oxide | 1.558 | 1.698 | -0.141 |
| C2H2 | Acetylene | 3.352 | 3.487 | -0.135 |
| Cl | Chlorine atom | 2.057 | 2.180 | -0.123 |
| O | Oxygen atom | 0.682 | 0.802 | -0.120 |
| Ar | Argon atom | 1.547 | 1.664 | -0.117 |
| CH4 | Methane | 2.348 | 2.448 | -0.100 |
| F | Fluorine atom | 0.461 | 0.557 | -0.096 |
| HCl | Hydrogen chloride | 2.430 | 2.515 | -0.085 |
| N2 | Nitrogen diatomic | 1.650 | 1.710 | -0.060 |
| N | Nitrogen atom | 1.054 | 1.100 | -0.046 |
| O2 | Oxygen diatomic | 1.526 | 1.562 | -0.036 |
| CFCl3 | Trichloromonofluoromethane | 7.895 | 7.931 | -0.036 |
| HD | Deuterium hydride | 0.767 | 0.791 | -0.023 |
| H2 | Hydrogen diatomic | 0.767 | 0.787 | -0.020 |
| D2 | Deuterium diatomic | 0.767 | 0.783 | -0.016 |
| H | Hydrogen atom | 0.663 | 0.667 | -0.004 |
| C | Carbon atom | 1.767 | 1.760 | 0.007 |
| SO2 | Sulfur dioxide | 3.379 | 3.219 | 0.161 |
| B | Boron atom | 3.282 | 3.030 | 0.252 |
| CH2CCH2 | allene | 5.958 | 5.690 | 0.268 |