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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.) |
Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed
Calculated vibrational frequencies ("theory" in table) are calculated at
MP2FC/cc-pV(T+d)Z
Calculated values were scaled by 0.9525.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3COOH | Acetic acid | 18 | A" | 93 | 73 | -20 | 1.267 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 295 | 95 | 0.679 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 936 | -259 | 1.277 |
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2725 | 925 | 0.660 |
| HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3582 | 532 | 0.851 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 42 | -68 | 2.613 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -81 | 1.749 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 425 | -130 | 1.305 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 134 | -33 | 1.245 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 55 | -82 | 2.492 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 157 | -36 | 1.228 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 172 | -82 | 1.473 |
| CH2NN | diazomethane | 6 | B1 | 406 | 109 | -297 | 3.710 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 258 | -70 | 1.269 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 644 | -171 | 1.265 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 796 | -188 | 1.237 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 606 | -139 | 1.230 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 60 | -102 | 2.687 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3455 | 855 | 0.753 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 589 | -132 | 1.223 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 98 | -233 | 3.381 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 83 | -19 | 1.223 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.474 |
| CO+ | carbon monoxide cation | 1 | Σ | 2214 | 2737 | 523 | 0.809 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2913 | 1433 | 0.508 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2946 | 1437 | 0.512 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1229 | 571 | 0.535 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2866 | 1505 | 0.475 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 823 | -166 | 1.201 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 573 | -119 | 1.208 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 213 | -87 | 1.410 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 339 | -117 | 1.345 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 123 | -48 | 1.387 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.679 |
| CN | Cyano radical | 1 | Σ | 2069 | 2758 | 689 | 0.750 |
| C2H | Ethynyl radical | 2 | Σ | 1841 | 2400 | 559 | 0.767 |
| C2H | Ethynyl radical | 3 | Π | 372 | 781 | 409 | 0.476 |
| CH3 | Methyl radical | 2 | A2" | 606 | 459 | -148 | 1.322 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 267 | -93 | 1.346 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1421 | -485 | 1.342 |
| O3 | Ozone | 3 | B2 | 1042 | 2135 | 1093 | 0.488 |
| NO | Nitric oxide | 1 | Σ | 1904 | 3184 | 1280 | 0.598 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 4022 | 2404 | 0.402 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 194 | -71 | 1.367 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 160 | 97 | 0.393 |
| C3 | carbon trimer | 3 | Πu | 63 | 164 | 101 | 0.386 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 583 | -397 | 1.681 |
| FO2 | Dioxygen monofluoride | 1 | A' | 1487 | 2684 | 1197 | 0.554 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 652 | 276 | 0.577 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 1247 | 668 | 0.464 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 40 | -11 | 1.277 |