|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 34.798 | 39.999 | -5.201 |
| CCl4 | Carbon tetrachloride | 6.933 | 10.002 | -3.069 |
| C6H5F | Fluorobenzene | 7.820 | 10.200 | -2.380 |
| CFCl3 | Trichloromonofluoromethane | 5.607 | 7.931 | -2.324 |
| C5H5N | Pyridine | 7.208 | 9.493 | -2.285 |
| CF2Cl2 | difluorodichloromethane | 4.267 | 6.370 | -2.103 |
| CH3SCH3 | Dimethyl sulfide | 5.530 | 7.550 | -2.020 |
| C6H14 | Hexane | 9.451 | 11.447 | -1.996 |
| CF3Cl | Methane, chlorotrifluoro- | 2.974 | 4.740 | -1.767 |
| CH3Br | methyl bromide | 3.933 | 5.610 | -1.677 |
| C5H12 | Pentane | 7.916 | 9.579 | -1.663 |
| Li | Lithium atom | 22.694 | 24.330 | -1.636 |
| H2S | Hydrogen sulfide | 2.162 | 3.631 | -1.468 |
| CH3Cl | Methyl chloride | 2.961 | 4.416 | -1.455 |
| CH3OCH3 | Dimethyl ether | 3.750 | 5.160 | -1.410 |
| CH2F2 | Methane, difluoro- | 1.808 | 3.200 | -1.392 |
| CH3CH2OH | Ethanol | 3.756 | 5.112 | -1.356 |
| C2H2 | Acetylene | 2.152 | 3.487 | -1.335 |
| CH3CH2CH2CH3 | Butane | 6.356 | 7.688 | -1.332 |
| N(CH3)3 | Trimethylamine | 5.777 | 7.076 | -1.299 |
| CH3CH2CH2CH3 | Butane | 6.394 | 7.688 | -1.294 |
| C3H6 | Cyclopropane | 4.347 | 5.640 | -1.293 |
| CH3COCH3 | Acetone | 4.806 | 6.096 | -1.291 |
| HCl | Hydrogen chloride | 1.251 | 2.515 | -1.264 |
| C2H4 | Ethylene | 2.998 | 4.188 | -1.190 |
| CH3NHCH3 | Dimethylamine | 4.271 | 5.447 | -1.176 |
| CH2CCH2 | allene | 4.554 | 5.690 | -1.136 |
| HCOOH | Formic acid | 2.185 | 3.319 | -1.134 |
| Ar | Argon atom | 0.595 | 1.664 | -1.069 |
| C3H8 | Propane | 4.884 | 5.921 | -1.037 |
| CF4 | Carbon tetrafluoride | 1.797 | 2.824 | -1.027 |
| CH3NH2 | methyl amine | 2.730 | 3.754 | -1.023 |
| N2O | Nitrous oxide | 2.016 | 2.998 | -0.981 |
| NO2 | Nitrogen dioxide | 1.940 | 2.910 | -0.970 |
| NH3 | Ammonia | 1.180 | 2.103 | -0.923 |
| CH3CHO | Acetaldehyde | 3.362 | 4.278 | -0.917 |
| H2CO | Formaldehyde | 1.859 | 2.770 | -0.911 |
| CH3OH | Methyl alcohol | 2.232 | 3.081 | -0.849 |
| C2H6 | Ethane | 3.384 | 4.226 | -0.842 |
| CO2 | Carbon dioxide | 1.708 | 2.507 | -0.799 |
| B | Boron atom | 2.250 | 3.030 | -0.780 |
| H2O | Water | 0.721 | 1.501 | -0.780 |
| CH3F | Methyl fluoride | 1.835 | 2.540 | -0.705 |
| C | Carbon atom | 1.120 | 1.760 | -0.640 |
| H | Hydrogen atom | 0.038 | 0.667 | -0.629 |
| CO | Carbon monoxide | 1.358 | 1.953 | -0.595 |
| CH4 | Methane | 1.853 | 2.448 | -0.595 |
| NO | Nitric oxide | 1.111 | 1.698 | -0.587 |
| SO2 | Sulfur dioxide | 2.652 | 3.219 | -0.566 |
| N2 | Nitrogen diatomic | 1.239 | 1.710 | -0.471 |
| O2 | Oxygen diatomic | 1.112 | 1.562 | -0.450 |
| O | Oxygen atom | 0.355 | 0.802 | -0.447 |
| N | Nitrogen atom | 0.662 | 1.100 | -0.438 |
| HD | Deuterium hydride | 0.368 | 0.791 | -0.423 |
| H2 | Hydrogen diatomic | 0.368 | 0.787 | -0.420 |
| D2 | Deuterium diatomic | 0.368 | 0.783 | -0.415 |
| F | Fluorine atom | 0.245 | 0.557 | -0.312 |
| Ne | Neon atom | 0.180 | 0.381 | -0.201 |
| He | Helium atom | 0.057 | 0.208 | -0.151 |
| Be | Beryllium atom | 5.594 | 5.600 | -0.006 |
| Na | Sodium atom | 27.615 | 24.110 | 3.505 |