|
|
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 0.9603.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 177 | 64 | 0.639 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 129 | -130 | 2.006 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 76 | -17 | 1.225 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 331 | 131 | 0.605 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 33 | -44 | 2.306 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 267 | -59 | 1.219 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.273 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 950 | -245 | 1.258 |
| CHONH2 | formamide | 12 | A" | 289 | 83 | -206 | 3.487 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 131 | -35 | 1.265 |
| CH3NO2 | Methane, nitro- | 11 | A" | 1583 | 3066 | 1483 | 0.516 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 312 | 172 | 0.448 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 45 | -23 | 1.511 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 523 | -109 | 1.209 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 50 | -60 | 2.200 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 431 | -124 | 1.287 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.668 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 40 | -97 | 3.424 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 240 | -48 | 1.201 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 134 | -120 | 1.895 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 517 | -123 | 1.238 |
| NH2CN | cyanamide | 5 | A' | 408 | 585 | 177 | 0.697 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 109 | -131 | 2.199 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 503 | -111 | 1.220 |
| C6H4 | Benzyne | 24 | B2 | 472 | 390 | -82 | 1.211 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 299 | 96 | 0.679 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 65 | -97 | 2.498 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.265 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 663 | -152 | 1.230 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 785 | -199 | 1.253 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 615 | -130 | 1.212 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3453 | 853 | 0.753 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 124 | 63 | 0.491 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 12 | Au | 182 | 150 | -32 | 1.215 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 37 | B2u | 181 | 335 | 154 | 0.540 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.475 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 590 | -131 | 1.221 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 101 | -230 | 3.289 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 181 | -83 | 1.459 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 257 | -94 | 1.367 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 324 | -188 | 1.582 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 495 | -262 | 1.528 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 267 | -57 | 1.213 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 187 | -40 | 1.214 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 95 | -22 | 1.236 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 194 | -76 | 1.390 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 141 | -29 | 1.202 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 204 | 75 | 0.632 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 250 | -111 | 1.444 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 439 | -89 | 1.202 |
| CH3 | Methyl radical | 2 | A2" | 606 | 435 | -172 | 1.394 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 144 | -30 | 1.209 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 865 | -271 | 1.313 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 150 | -114 | 1.757 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 100 | -258 | 3.568 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3281 | -457 | 1.139 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 282 | -78 | 1.278 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 277 | -56 | 1.203 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 177 | -56 | 1.319 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 332 | -73 | 1.219 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 974 | -687 | 1.706 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 118 | -293 | 3.469 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 181 | -47 | 1.257 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 688 | 236 | 0.657 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 203 | -78 | 1.385 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 49 | -163 | 4.288 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 257 | -113 | 1.441 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 220 | -45 | 1.206 |
| C3 | carbon trimer | 3 | Πu | 63 | 179 | 116 | 0.353 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 329 | -280 | 1.851 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 601 | 248 | 0.587 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 387 | 122 | 0.684 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1731 | -444 | 1.256 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 499 | -133 | 1.267 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 122 | -80 | 1.657 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 300 | -114 | 1.378 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 42 | -9 | 1.203 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 593 | 278 | 0.531 |