|
|
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
PBEPBE/6-31+G**
Calculated values were scaled by 0.9886.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 179 | 66 | 0.632 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 198 | -61 | 1.307 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 53 | -40 | 1.769 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 317 | 117 | 0.630 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 267 | -59 | 1.222 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 208 | -54 | 1.258 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 330 | -66 | 1.202 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 938 | -257 | 1.274 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 117 | -49 | 1.422 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 321 | 181 | 0.437 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 54 | -14 | 1.257 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 524 | -108 | 1.207 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 90 | -19 | 1.209 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.685 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 429 | -125 | 1.291 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 108 | -22 | 1.206 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 137 | -30 | 1.220 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 36 | -101 | 3.802 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 91 | -19 | 1.206 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 147 | -107 | 1.731 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 850 | -183 | 1.215 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 159 | -34 | 1.218 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 340 | -81 | 1.240 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 901 | -210 | 1.234 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 98 | -142 | 2.454 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 495 | -119 | 1.241 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 313 | 110 | 0.649 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 783 | -201 | 1.257 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 614 | -131 | 1.212 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 255 | -73 | 1.288 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 656 | -159 | 1.241 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.438 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 163 | 102 | 0.373 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 587 | -134 | 1.227 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 100 | -231 | 3.303 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.474 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 184 | -80 | 1.436 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 253 | -98 | 1.385 |
| C6H10 | 1,5-Hexadiene | 20 | Au | 649 | 540 | -109 | 1.201 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 335 | -177 | 1.529 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 516 | -241 | 1.467 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 187 | -40 | 1.216 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 147 | -39 | 1.268 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2907 | 1427 | 0.509 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1211 | 553 | 0.543 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2933 | 1424 | 0.514 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2828 | 1467 | 0.481 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 214 | -56 | 1.263 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 806 | -183 | 1.227 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 141 | -29 | 1.208 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 605 | -127 | 1.209 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 204 | 75 | 0.632 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 252 | -109 | 1.433 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 417 | 183 | 0.562 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 103 | -255 | 3.460 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 869 | -267 | 1.308 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 156 | -108 | 1.693 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 460 | -93 | 1.203 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 317 | -68 | 1.214 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 319 | -69 | 1.215 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 274 | -86 | 1.312 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 188 | -145 | 1.772 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 176 | -57 | 1.322 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 443 | -106 | 1.239 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 483 | -106 | 1.220 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 314 | -91 | 1.290 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 262 | -149 | 1.569 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1116 | -545 | 1.489 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 156 | -38 | 1.243 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 431 | -101 | 1.234 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 284 | -69 | 1.242 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 177 | -51 | 1.286 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 666 | 214 | 0.678 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 459 | -92 | 1.201 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 321 | -69 | 1.214 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 177 | -104 | 1.590 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 332 | -83 | 1.248 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 281 | -88 | 1.312 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 342 | -100 | 1.294 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 238 | -90 | 1.376 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 547 | -139 | 1.254 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 180 | -38 | 1.210 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 515 | -127 | 1.247 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 256 | -114 | 1.445 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 82 | -18 | 1.226 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 185 | -80 | 1.430 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 129 | 66 | 0.489 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 88 | -23 | 1.264 |
| C3 | carbon trimer | 3 | Πu | 63 | 119 | 56 | 0.531 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 562 | 209 | 0.628 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 368 | -241 | 1.654 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 241 | -82 | 1.342 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1763 | -412 | 1.234 |
| H3O+ | hydronium | 2 | A1 | 954 | 794 | -160 | 1.202 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 217 | -56 | 1.258 |
| GeH2 | germylene | 2 | A1 | 916 | 1924 | 1008 | 0.476 |
| GeH2 | germylene | 1 | A1 | 1856 | 909 | -947 | 2.042 |
| H2OH2O | water dimer | 8 | A' | 103 | 170 | 67 | 0.607 |
| H2OH2O | water dimer | 11 | A" | 108 | 177 | 69 | 0.611 |
| H2OH2O | water dimer | 7 | A' | 143 | 208 | 65 | 0.688 |
| H2OH2O | water dimer | 12 | A" | 88 | 141 | 53 | 0.623 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 103 | 52 | 0.498 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 374 | -76 | 1.204 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 588 | 273 | 0.536 |