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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
B3LYP/6-31G**
Calculated values were scaled by 0.9608.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 177 | 64 | 0.638 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 106 | -153 | 2.446 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 75 | -18 | 1.241 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 323 | 123 | 0.620 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 39 | -38 | 1.974 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 268 | -58 | 1.215 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.272 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 944 | -251 | 1.267 |
| CHONH2 | formamide | 12 | A" | 289 | 157 | -132 | 1.840 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 130 | -36 | 1.274 |
| CH3NO2 | Methane, nitro- | 11 | A" | 1583 | 3061 | 1478 | 0.517 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 313 | 173 | 0.448 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 45 | -23 | 1.510 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 522 | -110 | 1.210 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 62 | -13 | 1.212 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 44 | -66 | 2.497 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.680 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 431 | -123 | 1.286 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 45 | -92 | 3.066 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 239 | -49 | 1.206 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 134 | -120 | 1.894 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 530 | -110 | 1.208 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 156 | -37 | 1.239 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 924 | -187 | 1.203 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 101 | -139 | 2.380 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 503 | -111 | 1.220 |
| C6H4 | Benzyne | 24 | B2 | 472 | 389 | -83 | 1.212 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 299 | 96 | 0.678 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 784 | -200 | 1.255 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 612 | -133 | 1.218 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 260 | -68 | 1.260 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 657 | -158 | 1.240 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 67 | -95 | 2.410 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3462 | 862 | 0.751 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 1005 | -223 | 1.221 |
| C3H6O | Oxetane | 12 | A2 | 986 | 811 | -175 | 1.215 |
| C3H6O | Oxetane | 18 | B1 | 90 | 63 | -27 | 1.424 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 124 | 63 | 0.491 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 12 | Au | 182 | 150 | -32 | 1.213 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 37 | B2u | 181 | 331 | 150 | 0.547 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 591 | -130 | 1.220 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 100 | -231 | 3.313 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.477 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 181 | -83 | 1.456 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 257 | -94 | 1.367 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 324 | -188 | 1.581 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 496 | -261 | 1.527 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 187 | -40 | 1.213 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 95 | -22 | 1.233 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2886 | 1406 | 0.513 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2903 | 1394 | 0.520 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2861 | 1500 | 0.476 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1210 | 552 | 0.544 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 194 | -76 | 1.389 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 819 | -170 | 1.208 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.688 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 346 | -110 | 1.318 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 204 | 75 | 0.633 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 250 | -111 | 1.444 |
| CH3 | Methyl radical | 2 | A2" | 606 | 444 | -163 | 1.366 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 422 | 188 | 0.554 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 102 | -256 | 3.524 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 864 | -272 | 1.315 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 151 | -113 | 1.754 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 283 | -77 | 1.274 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 277 | -56 | 1.203 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 177 | -56 | 1.318 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 333 | -72 | 1.218 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 975 | -687 | 1.705 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 119 | -292 | 3.468 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 181 | -47 | 1.256 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 681 | 229 | 0.664 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 203 | -78 | 1.384 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 49 | -163 | 4.286 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 257 | -113 | 1.440 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 220 | -45 | 1.205 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 141 | 78 | 0.446 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 601 | 248 | 0.587 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 327 | -282 | 1.864 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 387 | 123 | 0.683 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1741 | -434 | 1.249 |
| H3O+ | hydronium | 2 | A1 | 954 | 754 | -200 | 1.266 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 485 | -147 | 1.304 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 300 | -113 | 1.378 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 122 | -80 | 1.656 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 42 | -9 | 1.203 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 595 | 280 | 0.529 |