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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
MP2FU/cc-pV(T+d)Z
Calculated values were scaled by 0.9481.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3NH2 | methyl amine | 14 | A" | 1195 | 934 | -261 | 1.279 |
| HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3511 | 461 | 0.869 |
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2699 | 899 | 0.667 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 66 | -44 | 1.675 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 136 | -31 | 1.227 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 65 | -72 | 2.105 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 49 | -16 | 1.335 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 179 | -75 | 1.416 |
| CH2NN | diazomethane | 6 | B1 | 406 | 227 | -179 | 1.788 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3454 | 854 | 0.753 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 261 | -67 | 1.259 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 811 | -173 | 1.213 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 651 | -164 | 1.252 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 612 | -133 | 1.217 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 67 | -95 | 2.423 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.469 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 83 | -19 | 1.223 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 598 | -123 | 1.206 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 98 | -233 | 3.376 |
| CO+ | carbon monoxide cation | 1 | Σ | 2214 | 2727 | 513 | 0.812 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2948 | 1439 | 0.512 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2907 | 1427 | 0.509 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2865 | 1504 | 0.475 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1233 | 575 | 0.534 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.679 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.314 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 140 | -31 | 1.224 |
| CN | Cyano radical | 1 | Σ | 2069 | 2757 | 689 | 0.750 |
| C2H | Ethynyl radical | 2 | Σ | 1841 | 2403 | 562 | 0.766 |
| C2H | Ethynyl radical | 3 | Π | 372 | 778 | 407 | 0.477 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1445 | -461 | 1.319 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 2259 | 1149 | 0.491 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 161 | 98 | 0.391 |
| C3 | carbon trimer | 3 | Πu | 63 | 179 | 115 | 0.355 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 399 | -581 | 2.455 |
| SCN | thiocyanato radical | 1 | Σ | 1942 | 2372 | 430 | 0.819 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 1052 | 639 | 0.393 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 475 | 274 | 0.424 |