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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-pVTZ
Calculated values were scaled by 0.9885.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 283 | -77 | 1.273 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 211 | -70 | 1.329 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 82 | -18 | 1.214 |
| H3O+ | hydronium | 2 | A1 | 954 | 729 | -226 | 1.310 |
| B2H6 | Diborane | 14 | B2u | 368 | 267 | -101 | 1.379 |
| GeH2 | germylene | 1 | A1 | 1856 | 882 | -974 | 2.103 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 119 | 68 | 0.430 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 341 | -80 | 1.235 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 811 | -173 | 1.213 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 343 | -169 | 1.492 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 180 | -47 | 1.258 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 218 | 74 | 0.660 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.326 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 262 | -99 | 1.378 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 104 | -26 | 1.249 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 73 | -64 | 1.873 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 205 | -57 | 1.280 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 127 | -39 | 1.310 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 216 | -49 | 1.226 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2792 | 1431 | 0.488 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1218 | 560 | 0.540 |
| C2H | Ethynyl radical | 3 | Π | 372 | 268 | -104 | 1.389 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 878 | -258 | 1.294 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 161 | -103 | 1.637 |
| C6H6 | 2,4-Hexadiyne | 5 | A1' | 554 | 969 | 415 | 0.572 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 73 | -20 | 1.276 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 323 | 122 | 0.623 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 89 | -20 | 1.224 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 439 | -115 | 1.261 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 138 | -29 | 1.207 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 162 | -92 | 1.569 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 81 | -81 | 2.005 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.473 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 268 | -83 | 1.311 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2917 | 1408 | 0.517 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 823 | -166 | 1.202 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 138 | -32 | 1.235 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 213 | 84 | 0.605 |
| GeH2 | germylene | 2 | A1 | 916 | 1849 | 933 | 0.495 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 509 | -105 | 1.207 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 31 | -17 | 1.545 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 79 | -161 | 3.020 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 324 | 121 | 0.626 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3429 | 829 | 0.758 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.278 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 675 | -140 | 1.208 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 218 | -46 | 1.211 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 512 | -245 | 1.479 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 105 | -253 | 3.422 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 184 | -49 | 1.268 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 262 | -149 | 1.569 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 285 | -85 | 1.299 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 118 | -71 | 1.600 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 187 | 74 | 0.603 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 299 | 99 | 0.668 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 930 | -265 | 1.285 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1762 | -413 | 1.234 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1225 | -436 | 1.356 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 147 | 84 | 0.430 |
| B2Cl4 | Diboron tetrachloride | 9 | E | 104 | 84 | -20 | 1.234 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2872 | 1392 | 0.515 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 348 | 114 | 0.673 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 877 | -234 | 1.266 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 596 | -125 | 1.209 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 103 | -228 | 3.228 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 87 | -30 | 1.349 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 310 | -67 | 1.216 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 337 | 197 | 0.415 |