|
|
III.G.11. |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 36.490 | 39.999 | -3.509 |
| CH2F2 | Methane, difluoro- | 2.244 | 3.200 | -0.956 |
| C6H14 | Hexane | 10.664 | 11.447 | -0.783 |
| CH3SCH3 | Dimethyl sulfide | 6.776 | 7.550 | -0.774 |
| CH3OCH3 | Dimethyl ether | 4.449 | 5.160 | -0.711 |
| CH3CH2OH | Ethanol | 4.433 | 5.112 | -0.680 |
| CF3Cl | Methane, chlorotrifluoro- | 4.105 | 4.740 | -0.636 |
| C3H6 | Cyclopropane | 5.010 | 5.640 | -0.630 |
| C5H12 | Pentane | 8.956 | 9.579 | -0.623 |
| C5H5N | Pyridine | 8.944 | 9.493 | -0.549 |
| CH3Br | methyl bromide | 5.077 | 5.610 | -0.533 |
| C6H5F | Fluorobenzene | 9.679 | 10.200 | -0.521 |
| HCOOH | Formic acid | 2.826 | 3.319 | -0.493 |
| CF4 | Carbon tetrafluoride | 2.364 | 2.824 | -0.461 |
| CH3COCH3 | Acetone | 5.639 | 6.096 | -0.458 |
| NO2 | Nitrogen dioxide | 2.464 | 2.910 | -0.446 |
| H2CO | Formaldehyde | 2.327 | 2.770 | -0.443 |
| N2O | Nitrous oxide | 2.559 | 2.998 | -0.439 |
| CF2Cl2 | difluorodichloromethane | 5.936 | 6.370 | -0.434 |
| CH3CH2CH2CH3 | Butane | 7.261 | 7.688 | -0.426 |
| H2O | Water | 1.106 | 1.501 | -0.395 |
| CCl4 | Carbon tetrachloride | 9.617 | 10.002 | -0.386 |
| H2S | Hydrogen sulfide | 3.245 | 3.631 | -0.386 |
| H | Hydrogen atom | 0.290 | 0.667 | -0.376 |
| CH3Cl | Methyl chloride | 4.043 | 4.416 | -0.373 |
| NH3 | Ammonia | 1.737 | 2.103 | -0.365 |
| CH3NH2 | methyl amine | 3.390 | 3.754 | -0.364 |
| CH3NHCH3 | Dimethylamine | 5.086 | 5.447 | -0.361 |
| C3H8 | Propane | 5.582 | 5.921 | -0.340 |
| CH3OH | Methyl alcohol | 2.758 | 3.081 | -0.323 |
| S | Sulfur atom | 2.578 | 2.900 | -0.322 |
| CH3F | Methyl fluoride | 2.223 | 2.540 | -0.317 |
| C2H6 | Ethane | 3.915 | 4.226 | -0.311 |
| CO2 | Carbon dioxide | 2.212 | 2.507 | -0.296 |
| N(CH3)3 | Trimethylamine | 6.802 | 7.076 | -0.273 |
| CH3CHO | Acetaldehyde | 4.022 | 4.278 | -0.257 |
| Si | Silicon atom | 5.140 | 5.380 | -0.240 |
| C2H4 | Ethylene | 3.947 | 4.188 | -0.240 |
| Cl | Chlorine atom | 1.941 | 2.180 | -0.239 |
| HCl | Hydrogen chloride | 2.281 | 2.515 | -0.234 |
| C2H2 | Acetylene | 3.265 | 3.487 | -0.222 |
| HD | Deuterium hydride | 0.584 | 0.791 | -0.207 |
| H2 | Hydrogen diatomic | 0.584 | 0.787 | -0.204 |
| Al | Aluminum atom | 8.136 | 8.340 | -0.204 |
| D2 | Deuterium diatomic | 0.584 | 0.783 | -0.200 |
| NO | Nitric oxide | 1.511 | 1.698 | -0.187 |
| CO | Carbon monoxide | 1.769 | 1.953 | -0.184 |
| O | Oxygen atom | 0.622 | 0.802 | -0.180 |
| CH4 | Methane | 2.274 | 2.448 | -0.174 |
| CFCl3 | Trichloromonofluoromethane | 7.781 | 7.931 | -0.149 |
| F | Fluorine atom | 0.408 | 0.557 | -0.149 |
| P | Phosphorus atom | 3.487 | 3.630 | -0.143 |
| O2 | Oxygen diatomic | 1.465 | 1.562 | -0.097 |
| N2 | Nitrogen diatomic | 1.621 | 1.710 | -0.089 |
| N | Nitrogen atom | 1.013 | 1.100 | -0.087 |
| C | Carbon atom | 1.712 | 1.760 | -0.048 |
| SO2 | Sulfur dioxide | 3.258 | 3.219 | 0.039 |
| CH2CCH2 | allene | 5.865 | 5.690 | 0.175 |
| B | Boron atom | 3.214 | 3.030 | 0.184 |
| Li | Lithium atom | 25.174 | 24.330 | 0.844 |
| Be | Beryllium atom | 6.752 | 5.600 | 1.152 |
| Mg | Magnesium atom | 12.107 | 10.600 | 1.507 |
| Na | Sodium atom | 28.301 | 24.110 | 4.191 |