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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
AM1
Calculated values were scaled by 0.9535.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 77 | -89 | 2.145 |
| CF3Br | Bromotrifluoromethane | 2 | A1 | 760 | 630 | -130 | 1.207 |
| CF3Br | Bromotrifluoromethane | 5 | E | 547 | 450 | -97 | 1.215 |
| C5H11N | Piperidine | 24 | A' | 404 | 293 | -111 | 1.379 |
| C5H11N | Piperidine | 25 | A' | 246 | 188 | -58 | 1.308 |
| C5H11N | Piperidine | 45 | A" | 254 | 185 | -69 | 1.376 |
| NH2CN | cyanamide | 5 | A' | 408 | 730 | 322 | 0.559 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | -45 | -93 | -1.070 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 50 | -190 | 4.842 |
| Zn(CH3)2 | dimethyl zinc | 10 | E' | 704 | 585 | -119 | 1.203 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 106 | -28 | 1.266 |
| Zn(CH3)2 | dimethyl zinc | 14 | E" | 620 | 505 | -115 | 1.229 |
| CH2CHOH | ethenol | 5 | A' | 1663 | 3058 | 1395 | 0.544 |
| CH2CHOH | ethenol | 6 | A' | 1412 | 3038 | 1626 | 0.465 |
| CH2CHOH | ethenol | 7 | A' | 1300 | 1781 | 481 | 0.730 |
| CH2CHOH | ethenol | 11 | A' | 486 | 1223 | 737 | 0.397 |
| HCCCN | Cyanoacetylene | 7 | Π | 222 | 325 | 103 | 0.684 |
| C2H+ | Ethynyl cation | 3 | Π | 550 | 794 | 244 | 0.692 |
| CF2 | Difluoromethylene | 2 | A1 | 667 | 533 | -134 | 1.251 |
| CH2 | Methylene | 2 | A1 | 963 | 698 | -265 | 1.380 |
| CH2+ | methylene cation | 2 | A1 | 968 | 376 | -593 | 2.577 |
| CCl3 | Trichloromethyl radical | 2 | A1 | 251 | 133 | -118 | 1.883 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 3 | -466 | 181.611 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 494 | 176 | 0.644 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1097 | -565 | 1.515 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -286 | -697 | -1.436 |
| HCl+ | hydrogen chloride cation | 1 | Σ | 2674 | 2088 | -586 | 1.281 |
| NaBr | Sodium Bromide | 1 | Σ | 302 | 197 | -105 | 1.531 |
| HF+ | hydrogen fluoride cation | 1 | Σ | 2913 | 3609 | 696 | 0.807 |
| H2O+ | water cation | 3 | B2 | 3259 | 2858 | -401 | 1.140 |
| H2S+ | Hydrogen sulfide cation | 1 | A1 | 2496 | 1755 | -741 | 1.422 |
| H2Se+ | Hydrogen selenide cation | 1 | A1 | 2267 | 312 | -1955 | 7.273 |
| H2Se+ | Hydrogen selenide cation | 2 | A1 | 1017 | -58 | -1075 | -17.527 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 170 | -199 | 2.173 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 223 | -89 | 1.398 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 85 | -196 | 3.298 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 249 | -166 | 1.669 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 145 | -92 | 1.632 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 939 | 297 | 0.684 |
| HBr+ | hydrogen bromide cation | 1 | Σ | 2442 | 1990 | -452 | 1.227 |
| NO- | nitric oxide anion | 1 | Σ | 1363 | 2059 | 696 | 0.662 |
| C5H5- | cylopentadienyl anion | 2 | A1' | 983 | 1407 | 424 | 0.699 |
| SiH3+ | silyl cation | 4 | E' | 938 | 752 | -187 | 1.248 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1123 | -237 | 1.212 |
| H3O+ | hydronium | 3 | E | 3536 | 2906 | -630 | 1.217 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 464 | -169 | 1.364 |
| MgH+ | magnesium monohydride cation | 1 | Σ | 1699 | 183 | -1516 | 9.290 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 354 | -116 | 1.327 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 477 | -105 | 1.219 |
| HNB | hydrogen nitrogen boron | 3 | Π | 433 | 174 | -259 | 2.487 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 458 | 143 | 0.688 |
| H2Cl+ | dihydrogen monochloride cation | 1 | A1 | 2643 | 2204 | -439 | 1.199 |
| CH2SiH2 | silaethylene | 5 | A1 | 927 | 771 | -156 | 1.203 |
| ZnCH2 | Zinc methylene | 6 | B2 | 544 | 406 | -138 | 1.339 |