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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
LSDA/cc-pVDZ
Calculated values were scaled by 0.989.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 183 | 70 | 0.618 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 192 | -67 | 1.347 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 68 | -25 | 1.377 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 341 | 141 | 0.587 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 259 | -67 | 1.258 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 196 | -66 | 1.337 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 317 | -79 | 1.249 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 934 | -261 | 1.280 |
| CHONH2 | formamide | 12 | A" | 289 | 238 | -51 | 1.214 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 136 | -30 | 1.220 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 333 | 193 | 0.420 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 30 | -38 | 2.269 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 300 | -77 | 1.258 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 117 | -72 | 1.613 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 437 | -117 | 1.268 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 80 | -50 | 1.626 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 72 | -65 | 1.907 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 172 | -82 | 1.475 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 857 | -176 | 1.205 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 338 | -83 | 1.245 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 865 | -246 | 1.285 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 39 | -201 | 6.176 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | -44 | -92 | -1.085 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 316 | 113 | 0.643 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 813 | -171 | 1.210 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 253 | -75 | 1.296 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 91 | -71 | 1.772 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3411 | 811 | 0.762 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 106 | 45 | 0.573 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 593 | -128 | 1.216 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 103 | -228 | 3.220 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.481 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 215 | -49 | 1.228 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 264 | -87 | 1.329 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 339 | -173 | 1.509 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 510 | -247 | 1.485 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 180 | -47 | 1.263 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 143 | -43 | 1.299 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 73 | -44 | 1.593 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2868 | 1388 | 0.516 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1209 | 551 | 0.544 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2913 | 1404 | 0.518 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2772 | 1411 | 0.491 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 824 | -165 | 1.201 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 137 | -33 | 1.243 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 230 | -48 | 1.207 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.674 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.324 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 216 | 87 | 0.596 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 262 | -99 | 1.376 |
| CH3 | Methyl radical | 2 | A2" | 606 | 484 | -122 | 1.252 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 422 | 188 | 0.554 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 108 | -250 | 3.304 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 875 | -261 | 1.298 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 169 | -95 | 1.558 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3302 | -436 | 1.132 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 283 | -77 | 1.273 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 185 | -48 | 1.259 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 332 | -73 | 1.221 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1205 | -457 | 1.379 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 271 | -140 | 1.516 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 139 | -35 | 1.256 |
| AlF3 | Aluminum trifluoride | 4 | E' | 263 | 217 | -46 | 1.211 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 321 | -69 | 1.215 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 198 | -83 | 1.419 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 358 | -84 | 1.234 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 261 | -67 | 1.256 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 285 | -85 | 1.297 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 77 | -23 | 1.293 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 215 | -50 | 1.231 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 158 | 95 | 0.399 |
| C3 | carbon trimer | 3 | Πu | 63 | 120 | 56 | 0.529 |
| B2Cl4 | Diboron tetrachloride | 9 | E | 104 | 81 | -23 | 1.281 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1731 | -444 | 1.257 |
| H3O+ | hydronium | 2 | A1 | 954 | 786 | -168 | 1.214 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 320 | 118 | 0.630 |
| B2H6 | Diborane | 14 | B2u | 368 | 240 | -128 | 1.531 |
| B2H6 | Diborane | 13 | B2u | 950 | 782 | -168 | 1.214 |
| GeH2 | germylene | 2 | A1 | 916 | 1830 | 914 | 0.501 |
| GeH2 | germylene | 1 | A1 | 1856 | 887 | -969 | 2.091 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 119 | 68 | 0.430 |