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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/6-31G**
Calculated values were scaled by 0.9813.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 182 | 69 | 0.620 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 71 | -22 | 1.308 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 341 | 141 | 0.587 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 264 | -62 | 1.235 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 216 | -46 | 1.212 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | A2 | 214 | 312 | 98 | 0.686 |
| C2H2 | Acetylene | 4 | Πg | 612 | 505 | -107 | 1.213 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 933 | -262 | 1.280 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 131 | -35 | 1.269 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 329 | 189 | 0.425 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 29 | -39 | 2.327 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 60 | -15 | 1.256 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 304 | -73 | 1.241 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 119 | -69 | 1.584 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 437 | -117 | 1.268 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 88 | -42 | 1.471 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 137 | -30 | 1.218 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 61 | -76 | 2.242 |
| C2F4 | Tetrafluoroethylene | 9 | B2u | 218 | 181 | -37 | 1.204 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 165 | -89 | 1.542 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 851 | -182 | 1.214 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 336 | -85 | 1.251 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 874 | -237 | 1.272 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 47 | -193 | 5.073 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 508 | -106 | 1.209 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | -34 | -82 | -1.421 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 323 | 120 | 0.629 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 787 | -197 | 1.250 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.279 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 87 | -75 | 1.868 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3424 | 824 | 0.759 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 139 | 78 | 0.437 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 590 | -131 | 1.222 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 101 | -230 | 3.289 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 284 | 147 | 0.483 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 214 | -50 | 1.232 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 269 | -82 | 1.305 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 335 | -177 | 1.531 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 509 | -248 | 1.487 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 180 | -47 | 1.259 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 154 | -32 | 1.208 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 73 | -44 | 1.596 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2861 | 1381 | 0.517 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1206 | 548 | 0.546 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2888 | 1379 | 0.523 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2810 | 1449 | 0.484 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 166 | -104 | 1.627 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 822 | -167 | 1.203 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 136 | -34 | 1.252 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 216 | 72 | 0.667 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 341 | -115 | 1.339 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 215 | 86 | 0.601 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 260 | -101 | 1.390 |
| CH3 | Methyl radical | 2 | A2" | 606 | 486 | -120 | 1.248 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 427 | 193 | 0.548 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 109 | -249 | 3.288 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 875 | -261 | 1.298 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 166 | -98 | 1.594 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 280 | -80 | 1.285 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 245 | -88 | 1.358 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 178 | -55 | 1.310 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 334 | -71 | 1.214 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1224 | -438 | 1.358 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 267 | -144 | 1.540 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 177 | -51 | 1.290 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 325 | -65 | 1.202 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 198 | -83 | 1.422 |
| CaF2 | Calcium difluoride | 2 | A1 | 120 | 19 | -101 | 6.250 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 279 | -91 | 1.325 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 217 | -48 | 1.219 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 151 | 88 | 0.417 |
| C3 | carbon trimer | 3 | Πu | 63 | 138 | 75 | 0.458 |
| B2Cl4 | Diboron tetrachloride | 9 | E | 104 | 86 | -18 | 1.209 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1752 | -423 | 1.241 |
| H3O+ | hydronium | 2 | A1 | 954 | 693 | -262 | 1.378 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 470 | -163 | 1.347 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 316 | 115 | 0.637 |
| B2H6 | Diborane | 14 | B2u | 368 | 262 | -106 | 1.403 |
| GeH2 | germylene | 2 | A1 | 916 | 1966 | 1050 | 0.466 |
| GeH2 | germylene | 1 | A1 | 1856 | 895 | -961 | 2.074 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 119 | 68 | 0.430 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 594 | 279 | 0.531 |