|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 32.622 | 39.999 | -7.378 |
| Li | Lithium atom | 21.703 | 24.330 | -2.627 |
| CCl4 | Carbon tetrachloride | 8.831 | 10.002 | -1.172 |
| CH3SCH3 | Dimethyl sulfide | 6.399 | 7.550 | -1.151 |
| CH3Br | methyl bromide | 4.463 | 5.610 | -1.147 |
| Cl | Chlorine atom | 1.048 | 2.180 | -1.132 |
| H2S | Hydrogen sulfide | 2.584 | 3.631 | -1.046 |
| CH3Cl | Methyl chloride | 3.389 | 4.416 | -1.027 |
| Br | Bromine atom | 2.023 | 3.050 | -1.027 |
| HCl | Hydrogen chloride | 1.553 | 2.515 | -0.962 |
| CH2F2 | Methane, difluoro- | 2.286 | 3.200 | -0.914 |
| Ar | Argon atom | 0.768 | 1.664 | -0.896 |
| CF2Cl2 | difluorodichloromethane | 5.551 | 6.370 | -0.819 |
| C6H14 | Hexane | 10.643 | 11.447 | -0.804 |
| CH3OCH3 | Dimethyl ether | 4.409 | 5.160 | -0.751 |
| CFCl3 | Trichloromonofluoromethane | 7.182 | 7.931 | -0.749 |
| CF3Cl | Methane, chlorotrifluoro- | 4.003 | 4.740 | -0.738 |
| CH3CH2OH | Ethanol | 4.381 | 5.112 | -0.731 |
| C2H2 | Acetylene | 2.796 | 3.487 | -0.691 |
| C3H6 | Cyclopropane | 4.949 | 5.640 | -0.691 |
| C5H12 | Pentane | 8.901 | 9.579 | -0.677 |
| C2H4 | Ethylene | 3.603 | 4.188 | -0.584 |
| CH3CH2CH2CH3 | Butane | 7.127 | 7.688 | -0.560 |
| C2H6 | Ethane | 3.700 | 4.226 | -0.526 |
| H2CO | Formaldehyde | 2.250 | 2.770 | -0.519 |
| C5H5N | Pyridine | 8.980 | 9.493 | -0.513 |
| NH3 | Ammonia | 1.590 | 2.103 | -0.512 |
| C | Carbon atom | 1.264 | 1.760 | -0.496 |
| CH3NH2 | methyl amine | 3.262 | 3.754 | -0.492 |
| B | Boron atom | 2.543 | 3.030 | -0.487 |
| C3H8 | Propane | 5.443 | 5.921 | -0.478 |
| H2O | Water | 1.025 | 1.501 | -0.476 |
| CH4 | Methane | 1.990 | 2.448 | -0.458 |
| C6H5F | Fluorobenzene | 9.756 | 10.200 | -0.444 |
| CH3OH | Methyl alcohol | 2.655 | 3.081 | -0.426 |
| HD | Deuterium hydride | 0.367 | 0.791 | -0.424 |
| H2 | Hydrogen diatomic | 0.367 | 0.787 | -0.420 |
| CH3F | Methyl fluoride | 2.122 | 2.540 | -0.418 |
| D2 | Deuterium diatomic | 0.367 | 0.783 | -0.416 |
| CH3NHCH3 | Dimethylamine | 5.053 | 5.447 | -0.395 |
| N2O | Nitrous oxide | 2.624 | 2.998 | -0.374 |
| N | Nitrogen atom | 0.734 | 1.100 | -0.366 |
| O | Oxygen atom | 0.469 | 0.802 | -0.333 |
| O2 | Oxygen diatomic | 1.230 | 1.562 | -0.331 |
| CH3COCH3 | Acetone | 5.766 | 6.096 | -0.330 |
| HCOOH | Formic acid | 3.000 | 3.319 | -0.319 |
| CH2CCH2 | allene | 5.414 | 5.690 | -0.276 |
| NO | Nitric oxide | 1.429 | 1.698 | -0.269 |
| CO2 | Carbon dioxide | 2.268 | 2.507 | -0.239 |
| CF4 | Carbon tetrafluoride | 2.587 | 2.824 | -0.238 |
| F | Fluorine atom | 0.338 | 0.557 | -0.219 |
| CH3CHO | Acetaldehyde | 4.086 | 4.278 | -0.192 |
| N2 | Nitrogen diatomic | 1.544 | 1.710 | -0.166 |
| He | Helium atom | 0.057 | 0.208 | -0.151 |
| N(CH3)3 | Trimethylamine | 6.959 | 7.076 | -0.117 |
| CH3COCH3 | Acetone | 6.123 | 6.096 | 0.027 |
| SO2 | Sulfur dioxide | 3.581 | 3.219 | 0.362 |
| Be | Beryllium atom | 6.206 | 5.600 | 0.606 |