|
|
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
CID/6-311G*
Calculated values were scaled by 0.9291.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C2H2 | Acetylene | 4 | Πg | 612 | 487 | -125 | 1.256 |
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2549 | 749 | 0.706 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 67 | -43 | 1.630 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 85 | -23 | 1.270 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 37 | -100 | 3.724 |
| C4H2 | Diacetylene | 7 | Πg | 482 | 269 | -213 | 1.793 |
| C2H3NO3 | Oxamic acid | 2 | A' | 3229 | 3648 | 419 | 0.885 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 602 | -143 | 1.238 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 46 | -116 | 3.540 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.469 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 352 | -160 | 1.455 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 232 | -68 | 1.291 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 342 | -117 | 1.343 |
| H2 | Hydrogen diatomic | 1 | Σg | 4401 | 3975 | -426 | 1.107 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.672 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.326 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 110 | -61 | 1.552 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 419 | -109 | 1.261 |
| C2H | Ethynyl radical | 3 | Π | 372 | 700 | 328 | 0.531 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3308 | -431 | 1.130 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 89 | -22 | 1.252 |
| C3 | carbon trimer | 3 | Πu | 63 | 114 | 51 | 0.555 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 215 | -49 | 1.230 |
| H3O+ | hydronium | 2 | A1 | 954 | 740 | -214 | 1.289 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 1063 | -545 | 1.512 |
| GeH2 | germylene | 1 | A1 | 1856 | 882 | -974 | 2.103 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 16 | -35 | 3.116 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 452 | 166 | 0.632 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 606 | 291 | 0.519 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 186 | -47 | 1.256 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 292 | -98 | 1.336 |
| NO | Nitric oxide | 1 | Σ | 1904 | 2544 | 640 | 0.748 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 759 | -221 | 1.291 |
| GeH2 | germylene | 2 | A1 | 916 | 1752 | 836 | 0.523 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 336 | 136 | 0.596 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 939 | -256 | 1.272 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 121 | -119 | 1.976 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3522 | 922 | 0.738 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 267 | -61 | 1.228 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 661 | -154 | 1.233 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 511 | -246 | 1.483 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 338 | 198 | 0.414 |
| C2H3NO3 | Oxamic acid | 20 | A" | 315 | 255 | -60 | 1.236 |
| HCNO | fulminic acid | 5 | Π | 224 | 342 | 118 | 0.655 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 594 | -127 | 1.215 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 96 | -235 | 3.450 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 93 | -24 | 1.258 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 382 | 126 | 0.671 |
| CH3 | Methyl radical | 2 | A2" | 606 | 412 | -195 | 1.473 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 86 | -102 | 2.188 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1651 | -524 | 1.318 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 1936 | 703 | 0.637 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 2560 | 1360 | 0.469 |