|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 33.320 | 39.999 | -6.680 |
| Li | Lithium atom | 20.324 | 24.330 | -4.006 |
| Na | Sodium atom | 22.633 | 24.110 | -1.476 |
| CCl4 | Carbon tetrachloride | 8.611 | 10.002 | -1.391 |
| CH3Br | methyl bromide | 4.490 | 5.610 | -1.120 |
| CH3SCH3 | Dimethyl sulfide | 6.503 | 7.550 | -1.047 |
| CF2Cl2 | difluorodichloromethane | 5.326 | 6.370 | -1.044 |
| CF3Cl | Methane, chlorotrifluoro- | 3.744 | 4.740 | -0.996 |
| C5H5N | Pyridine | 8.498 | 9.493 | -0.996 |
| CH2F2 | Methane, difluoro- | 2.209 | 3.200 | -0.991 |
| C6H5F | Fluorobenzene | 9.223 | 10.200 | -0.977 |
| CFCl3 | Trichloromonofluoromethane | 6.960 | 7.931 | -0.970 |
| H2S | Hydrogen sulfide | 2.755 | 3.631 | -0.876 |
| Cl | Chlorine atom | 1.311 | 2.180 | -0.869 |
| CH3Cl | Methyl chloride | 3.605 | 4.416 | -0.810 |
| HCl | Hydrogen chloride | 1.760 | 2.515 | -0.754 |
| NO2 | Nitrogen dioxide | 2.185 | 2.910 | -0.726 |
| Ar | Argon atom | 0.984 | 1.664 | -0.680 |
| N2O | Nitrous oxide | 2.358 | 2.998 | -0.640 |
| C2H2 | Acetylene | 2.848 | 3.487 | -0.639 |
| C2H4 | Ethylene | 3.552 | 4.188 | -0.635 |
| C3H6 | Cyclopropane | 5.034 | 5.640 | -0.606 |
| CH3CH2OH | Ethanol | 4.527 | 5.112 | -0.585 |
| CH3OCH3 | Dimethyl ether | 4.587 | 5.160 | -0.572 |
| CF4 | Carbon tetrafluoride | 2.274 | 2.824 | -0.551 |
| HCOOH | Formic acid | 2.804 | 3.319 | -0.515 |
| H2CO | Formaldehyde | 2.260 | 2.770 | -0.510 |
| B | Boron atom | 2.530 | 3.030 | -0.500 |
| C | Carbon atom | 1.268 | 1.760 | -0.492 |
| NH3 | Ammonia | 1.613 | 2.103 | -0.489 |
| H2O | Water | 1.037 | 1.501 | -0.464 |
| O2 | Oxygen diatomic | 1.121 | 1.562 | -0.441 |
| NO | Nitric oxide | 1.274 | 1.698 | -0.424 |
| CH3NH2 | methyl amine | 3.347 | 3.754 | -0.406 |
| O | Oxygen atom | 0.397 | 0.802 | -0.405 |
| CO2 | Carbon dioxide | 2.112 | 2.507 | -0.395 |
| H | Hydrogen atom | 0.281 | 0.667 | -0.386 |
| N | Nitrogen atom | 0.716 | 1.100 | -0.384 |
| CH2CCH2 | allene | 5.309 | 5.690 | -0.381 |
| C6H14 | Hexane | 11.092 | 11.447 | -0.355 |
| CH3F | Methyl fluoride | 2.201 | 2.540 | -0.339 |
| CH3COCH3 | Acetone | 5.758 | 6.096 | -0.338 |
| CH3OH | Methyl alcohol | 2.749 | 3.081 | -0.332 |
| S | Sulfur atom | 2.573 | 2.900 | -0.327 |
| F | Fluorine atom | 0.240 | 0.557 | -0.317 |
| C5H12 | Pentane | 9.293 | 9.579 | -0.286 |
| CO | Carbon monoxide | 1.668 | 1.953 | -0.285 |
| N2 | Nitrogen diatomic | 1.427 | 1.710 | -0.283 |
| CH3NHCH3 | Dimethylamine | 5.195 | 5.447 | -0.252 |
| CH3CH2CH2CH3 | Butane | 7.447 | 7.688 | -0.240 |
| C2H6 | Ethane | 3.992 | 4.226 | -0.234 |
| CH3CHO | Acetaldehyde | 4.066 | 4.278 | -0.212 |
| CH4 | Methane | 2.241 | 2.448 | -0.207 |
| HD | Deuterium hydride | 0.595 | 0.791 | -0.196 |
| H2 | Hydrogen diatomic | 0.595 | 0.787 | -0.192 |
| D2 | Deuterium diatomic | 0.595 | 0.783 | -0.188 |
| CH3CH2CH2CH3 | Butane | 7.517 | 7.688 | -0.171 |
| C3H8 | Propane | 5.752 | 5.921 | -0.169 |
| He | Helium atom | 0.095 | 0.208 | -0.113 |
| SO2 | Sulfur dioxide | 3.118 | 3.219 | -0.101 |
| N(CH3)3 | Trimethylamine | 7.069 | 7.076 | -0.007 |
| Be | Beryllium atom | 6.127 | 5.600 | 0.527 |