|
|
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-pVTZ
Calculated values were scaled by 0.9494.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2703 | 903 | 0.666 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 66 | -44 | 1.673 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 89 | -20 | 1.224 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 136 | -31 | 1.225 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 65 | -72 | 2.102 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 49 | -16 | 1.333 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 180 | -74 | 1.414 |
| CH2NN | diazomethane | 6 | B1 | 406 | 227 | -179 | 1.786 |
| NH2CN | cyanamide | 5 | A' | 408 | 610 | 202 | 0.669 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 812 | -172 | 1.212 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 613 | -132 | 1.215 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 67 | -95 | 2.420 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.469 |
| CO+ | carbon monoxide cation | 1 | Σ | 2214 | 2731 | 517 | 0.811 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2869 | 1508 | 0.474 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1235 | 577 | 0.533 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.678 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 348 | -108 | 1.312 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 140 | -31 | 1.222 |
| CN | Cyano radical | 1 | Σ | 2069 | 2761 | 692 | 0.749 |
| C2H | Ethynyl radical | 2 | Σ | 1841 | 2406 | 566 | 0.765 |
| C2H | Ethynyl radical | 3 | Π | 372 | 779 | 408 | 0.477 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1447 | -459 | 1.317 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 685 | 233 | 0.659 |
| C3 | carbon trimer | 3 | Πu | 63 | 179 | 116 | 0.354 |
| NCO | isocyanato radical | 1 | Σ | 1921 | 2349 | 428 | 0.818 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 935 | -260 | 1.278 |
| HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3515 | 466 | 0.868 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 509 | -105 | 1.206 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 133 | -107 | 1.805 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3458 | 858 | 0.752 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 261 | -67 | 1.257 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 652 | -163 | 1.250 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 84 | -18 | 1.222 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2952 | 1443 | 0.511 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 185 | -48 | 1.257 |
| SCN | thiocyanato radical | 1 | Σ | 1942 | 2396 | 453 | 0.811 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 161 | 98 | 0.390 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1794 | -381 | 1.212 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 3544 | 2184 | 0.384 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 1604 | 404 | 0.748 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 919 | -192 | 1.209 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 598 | -123 | 1.205 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 98 | -233 | 3.371 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2911 | 1431 | 0.508 |