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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
mPW1PW91/6-311G*
Calculated values were scaled by 0.9544.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 176 | 63 | 0.644 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 199 | -60 | 1.302 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 69 | -24 | 1.349 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 342 | 142 | 0.585 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 210 | -52 | 1.246 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | A2 | 214 | 311 | 97 | 0.688 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 948 | -247 | 1.261 |
| CHONH2 | formamide | 12 | A" | 289 | 210 | -79 | 1.377 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 137 | -29 | 1.215 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 327 | 187 | 0.428 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 55 | -13 | 1.239 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 36 | -74 | 3.029 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 89 | -19 | 1.214 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.658 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 433 | -121 | 1.280 |
| C5H12 | Pentane | 23 | A2 | 131 | 107 | -24 | 1.225 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 49 | -88 | 2.780 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 155 | -38 | 1.244 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 235 | -53 | 1.224 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 147 | -107 | 1.729 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 921 | -190 | 1.206 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 101 | -139 | 2.373 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 507 | -107 | 1.211 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 306 | 103 | 0.663 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 815 | -169 | 1.207 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.267 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 676 | -139 | 1.205 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 70 | -92 | 2.305 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3479 | 879 | 0.747 |
| C3H6O | Oxetane | 12 | A2 | 986 | 814 | -172 | 1.212 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 588 | -133 | 1.225 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 100 | -231 | 3.321 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 85 | -17 | 1.203 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.477 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 189 | -75 | 1.397 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 255 | -96 | 1.377 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 340 | -172 | 1.505 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 504 | -253 | 1.501 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 187 | -40 | 1.213 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 95 | -22 | 1.231 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2887 | 1407 | 0.513 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1237 | 579 | 0.532 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2925 | 1416 | 0.516 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2837 | 1476 | 0.480 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 141 | -29 | 1.202 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 94 | -206 | 3.191 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 354 | -105 | 1.295 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.694 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 136 | -35 | 1.260 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.326 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 199 | 70 | 0.648 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 248 | -113 | 1.456 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 439 | -89 | 1.203 |
| CH3 | Methyl radical | 2 | A2" | 606 | 444 | -162 | 1.366 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 98 | -260 | 3.660 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 865 | -271 | 1.314 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 145 | -119 | 1.815 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3334 | -404 | 1.121 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 279 | -81 | 1.289 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 184 | -49 | 1.264 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -219 | -630 | -1.874 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 883 | -779 | 1.883 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 686 | 234 | 0.659 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 208 | -73 | 1.354 |
| CaF2 | Calcium difluoride | 2 | A1 | 120 | 75 | -45 | 1.598 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 270 | -121 | 1.447 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 260 | -110 | 1.424 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 144 | 81 | 0.438 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 636 | 283 | 0.555 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 379 | -230 | 1.608 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1727 | -448 | 1.259 |
| H3O+ | hydronium | 2 | A1 | 954 | 686 | -269 | 1.392 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 1101 | -506 | 1.460 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 213 | -163 | 1.763 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 369 | -210 | 1.569 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 269 | -145 | 1.538 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 125 | -77 | 1.616 |
| GeH2 | germylene | 2 | A1 | 916 | 1819 | 903 | 0.504 |
| GeH2 | germylene | 1 | A1 | 1856 | 910 | -946 | 2.039 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 84 | 33 | 0.607 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 597 | 282 | 0.527 |