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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/6-311G**
Calculated values were scaled by 0.9877.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 184 | 71 | 0.614 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 75 | -18 | 1.236 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 334 | 134 | 0.600 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 212 | -50 | 1.235 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | A2 | 214 | 320 | 106 | 0.669 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 936 | -259 | 1.277 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 136 | -30 | 1.223 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 334 | 194 | 0.420 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 43 | -25 | 1.589 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 60 | -15 | 1.252 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 90 | -19 | 1.208 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 309 | -68 | 1.221 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 121 | -67 | 1.558 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 441 | -113 | 1.256 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 86 | -44 | 1.516 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 71 | -66 | 1.941 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 168 | -86 | 1.512 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 861 | -172 | 1.200 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 337 | -84 | 1.249 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 876 | -235 | 1.268 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 49 | -191 | 4.862 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 511 | -103 | 1.201 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | -34 | -82 | -1.409 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 325 | 122 | 0.625 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 814 | -170 | 1.209 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.268 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 87 | -75 | 1.865 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3432 | 832 | 0.758 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 95 | 34 | 0.643 |
| HCNO | fulminic acid | 5 | Π | 224 | 152 | -72 | 1.475 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 595 | -126 | 1.212 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 102 | -229 | 3.253 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 85 | -17 | 1.200 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 291 | 154 | 0.471 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 215 | -49 | 1.228 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 268 | -83 | 1.308 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 342 | -170 | 1.499 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 509 | -248 | 1.488 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 182 | -45 | 1.246 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 86 | -31 | 1.356 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2867 | 1387 | 0.516 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2917 | 1408 | 0.517 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2787 | 1426 | 0.488 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1221 | 563 | 0.539 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 823 | -166 | 1.202 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 138 | -32 | 1.229 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 373 | 117 | 0.687 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 218 | 74 | 0.661 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 343 | -113 | 1.331 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 212 | 83 | 0.609 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 260 | -101 | 1.390 |
| C2H | Ethynyl radical | 3 | Π | 372 | 279 | -93 | 1.333 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 381 | 147 | 0.614 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 106 | -252 | 3.373 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 876 | -260 | 1.297 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 162 | -102 | 1.631 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 279 | -81 | 1.291 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 252 | -81 | 1.320 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 181 | -52 | 1.289 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 337 | -68 | 1.201 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1204 | -458 | 1.380 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 269 | -142 | 1.530 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 187 | -41 | 1.218 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 193 | -88 | 1.455 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 344 | -71 | 1.205 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 354 | -88 | 1.248 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 256 | -72 | 1.280 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 569 | -117 | 1.205 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 176 | -36 | 1.207 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 289 | -101 | 1.350 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 264 | -106 | 1.402 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 83 | -17 | 1.211 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 217 | -48 | 1.221 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 155 | 92 | 0.407 |
| B2Cl4 | Diboron tetrachloride | 9 | E | 104 | 87 | -17 | 1.200 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1761 | -414 | 1.235 |
| H3O+ | hydronium | 2 | A1 | 954 | 677 | -278 | 1.410 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 312 | 111 | 0.646 |
| B2H6 | Diborane | 14 | B2u | 368 | 268 | -100 | 1.374 |
| GeH2 | germylene | 2 | A1 | 916 | 1843 | 927 | 0.497 |
| GeH2 | germylene | 1 | A1 | 1856 | 892 | -964 | 2.080 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 119 | 68 | 0.431 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 589 | 274 | 0.534 |