|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 31.224 | 39.999 | -8.776 |
| Li | Lithium atom | 20.594 | 24.330 | -3.736 |
| CH3Br | methyl bromide | 4.530 | 5.610 | -1.080 |
| H2S | Hydrogen sulfide | 2.688 | 3.631 | -0.942 |
| CH3Cl | Methyl chloride | 3.489 | 4.416 | -0.927 |
| HCl | Hydrogen chloride | 1.611 | 2.515 | -0.903 |
| CH3SCH3 | Dimethyl sulfide | 6.663 | 7.550 | -0.887 |
| Ar | Argon atom | 0.795 | 1.664 | -0.870 |
| CCl4 | Carbon tetrachloride | 9.195 | 10.002 | -0.807 |
| CH2F2 | Methane, difluoro- | 2.422 | 3.200 | -0.778 |
| CF2Cl2 | difluorodichloromethane | 5.776 | 6.370 | -0.594 |
| CF3Cl | Methane, chlorotrifluoro- | 4.170 | 4.740 | -0.571 |
| C3H6 | Cyclopropane | 5.158 | 5.640 | -0.482 |
| CFCl3 | Trichloromonofluoromethane | 7.472 | 7.931 | -0.459 |
| CH3CH2OH | Ethanol | 4.672 | 5.112 | -0.441 |
| C | Carbon atom | 1.321 | 1.760 | -0.439 |
| CH3OCH3 | Dimethyl ether | 4.723 | 5.160 | -0.437 |
| H2CO | Formaldehyde | 2.362 | 2.770 | -0.407 |
| HD | Deuterium hydride | 0.396 | 0.791 | -0.395 |
| H2 | Hydrogen diatomic | 0.396 | 0.787 | -0.391 |
| N2O | Nitrous oxide | 2.607 | 2.998 | -0.390 |
| D2 | Deuterium diatomic | 0.396 | 0.783 | -0.387 |
| B | Boron atom | 2.661 | 3.030 | -0.369 |
| N | Nitrogen atom | 0.763 | 1.100 | -0.337 |
| C5H5N | Pyridine | 9.170 | 9.493 | -0.323 |
| C2H6 | Ethane | 3.907 | 4.226 | -0.320 |
| O | Oxygen atom | 0.493 | 0.802 | -0.309 |
| CH3F | Methyl fluoride | 2.240 | 2.540 | -0.300 |
| CH3NH2 | methyl amine | 3.464 | 3.754 | -0.289 |
| CH3OH | Methyl alcohol | 2.810 | 3.081 | -0.271 |
| CO2 | Carbon dioxide | 2.267 | 2.507 | -0.240 |
| C6H5F | Fluorobenzene | 9.980 | 10.200 | -0.220 |
| HCOOH | Formic acid | 3.159 | 3.319 | -0.160 |
| He | Helium atom | 0.058 | 0.208 | -0.151 |
| C3H8 | Propane | 5.794 | 5.921 | -0.127 |
| CH2CCH2 | allene | 5.563 | 5.690 | -0.127 |
| CF4 | Carbon tetrafluoride | 2.701 | 2.824 | -0.123 |
| C6H14 | Hexane | 11.351 | 11.447 | -0.096 |
| C5H12 | Pentane | 9.486 | 9.579 | -0.093 |
| CH3CH2CH2CH3 | Butane | 7.600 | 7.688 | -0.088 |
| CH3NHCH3 | Dimethylamine | 5.439 | 5.447 | -0.008 |
| CH3COCH3 | Acetone | 6.139 | 6.096 | 0.043 |
| CH3CHO | Acetaldehyde | 4.371 | 4.278 | 0.093 |
| SO2 | Sulfur dioxide | 3.577 | 3.219 | 0.358 |
| N(CH3)3 | Trimethylamine | 7.531 | 7.076 | 0.455 |
| Be | Beryllium atom | 6.397 | 5.600 | 0.797 |
| CH3COCH3 | Acetone | 7.018 | 6.096 | 0.922 |