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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
B1B95/6-311G**
Calculated values were scaled by 0.9601.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 172 | 59 | 0.658 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 193 | -65 | 1.338 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 318 | 118 | 0.628 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 203 | -59 | 1.292 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 940 | -255 | 1.272 |
| CHONH2 | formamide | 12 | A" | 289 | 216 | -73 | 1.336 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 229 | -47 | 1.204 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 135 | -31 | 1.229 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 329 | 189 | 0.426 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 52 | -16 | 1.306 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 522 | -110 | 1.210 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 324 | -71 | 1.219 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 61 | -14 | 1.224 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 88 | -48 | 1.540 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 43 | -67 | 2.552 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 88 | -21 | 1.233 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 310 | -67 | 1.217 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.661 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 430 | -124 | 1.288 |
| C5H12 | Pentane | 23 | A2 | 131 | 105 | -26 | 1.246 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 65 | -72 | 2.114 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 154 | -39 | 1.254 |
| CH3CH2CHO | Propanal | 24 | A" | 135 | 110 | -25 | 1.233 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 235 | -53 | 1.223 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 155 | -99 | 1.642 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 911 | -200 | 1.219 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 106 | -134 | 2.262 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 510 | -104 | 1.204 |
| C6H4 | Benzyne | 24 | B2 | 472 | 387 | -85 | 1.219 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 295 | 92 | 0.689 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 807 | -177 | 1.219 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 613 | -132 | 1.215 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 252 | -76 | 1.301 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 658 | -157 | 1.238 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 72 | -90 | 2.243 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3471 | 871 | 0.749 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 592 | -129 | 1.219 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 100 | -231 | 3.320 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.480 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 209 | -55 | 1.265 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 265 | -86 | 1.323 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 341 | -171 | 1.500 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 504 | -253 | 1.502 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2887 | 1407 | 0.513 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2927 | 1418 | 0.516 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2832 | 1471 | 0.481 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1229 | 571 | 0.535 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 817 | -172 | 1.210 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 139 | -31 | 1.219 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 121 | -179 | 2.478 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 354 | -105 | 1.295 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 174 | -69 | 1.396 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 84 | -29 | 1.342 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 203 | 74 | 0.636 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 250 | -111 | 1.443 |
| CH3 | Methyl radical | 2 | A2" | 606 | 460 | -147 | 1.320 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 433 | 199 | 0.541 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 98 | -260 | 3.639 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 863 | -273 | 1.317 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 145 | -119 | 1.816 |
| CHOCHCHCH3 | 2-Butenal | 18 | A' | 230 | 190 | -40 | 1.212 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 281 | -79 | 1.282 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 189 | -44 | 1.235 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 925 | -737 | 1.796 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -133 | -544 | -3.094 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 206 | -75 | 1.361 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 264 | -127 | 1.482 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 261 | -109 | 1.418 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 149 | 86 | 0.424 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1762 | -413 | 1.235 |
| H3O+ | hydronium | 2 | A1 | 954 | 758 | -197 | 1.259 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 1147 | -461 | 1.402 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 217 | -159 | 1.733 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 405 | -175 | 1.432 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 290 | -123 | 1.424 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 132 | -69 | 1.524 |
| GeH2 | germylene | 2 | A1 | 916 | 1839 | 923 | 0.498 |
| GeH2 | germylene | 1 | A1 | 1856 | 907 | -949 | 2.045 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 578 | 263 | 0.545 |