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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
mPW1PW91/6-31G(2df,p)
Calculated values were scaled by 0.9547.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 177 | 64 | 0.638 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 168 | -91 | 1.542 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 71 | -22 | 1.303 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 311 | 111 | 0.643 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.269 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 940 | -255 | 1.272 |
| CHONH2 | formamide | 12 | A" | 289 | 169 | -120 | 1.711 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 229 | -47 | 1.204 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 136 | -30 | 1.224 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 337 | 197 | 0.415 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 55 | -13 | 1.232 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 523 | -109 | 1.209 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 90 | -19 | 1.206 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 310 | -68 | 1.219 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -77 | 1.686 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 429 | -125 | 1.291 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 237 | -49 | 1.205 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 49 | -88 | 2.805 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 236 | -52 | 1.220 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 135 | -119 | 1.878 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 157 | -36 | 1.228 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 909 | -202 | 1.222 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 101 | -139 | 2.373 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 506 | -108 | 1.214 |
| C6H4 | Benzyne | 24 | B2 | 472 | 344 | -128 | 1.374 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 298 | 95 | 0.682 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 816 | -168 | 1.205 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 618 | -127 | 1.206 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.280 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 661 | -154 | 1.234 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 70 | -92 | 2.313 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3480 | 880 | 0.747 |
| HCNO | fulminic acid | 5 | Π | 224 | 182 | -42 | 1.232 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 100 | -34 | 1.335 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 591 | -130 | 1.219 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 97 | -234 | 3.404 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 84 | -18 | 1.212 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 281 | 144 | 0.487 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 186 | -78 | 1.416 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 251 | -100 | 1.399 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 349 | -163 | 1.469 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 524 | -233 | 1.445 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 185 | -42 | 1.224 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2885 | 1405 | 0.513 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2915 | 1406 | 0.518 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2816 | 1455 | 0.483 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1224 | 566 | 0.537 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 818 | -171 | 1.209 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 138 | -32 | 1.235 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 127 | -173 | 2.368 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 176 | -67 | 1.381 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 85 | -28 | 1.330 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 204 | 75 | 0.631 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 251 | -110 | 1.439 |
| CH3 | Methyl radical | 2 | A2" | 606 | 451 | -156 | 1.346 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 416 | 182 | 0.563 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 98 | -260 | 3.644 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 860 | -276 | 1.321 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 148 | -116 | 1.790 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 290 | -70 | 1.240 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 187 | -46 | 1.248 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 911 | -751 | 1.824 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -227 | -638 | -1.810 |
| CaF2 | Calcium difluoride | 2 | A1 | 120 | 92 | -28 | 1.307 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 132 | -80 | 1.606 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 279 | -91 | 1.327 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 143 | 80 | 0.439 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 160 | 48 | 0.699 |
| C3 | carbon trimer | 3 | Πu | 63 | 123 | 60 | 0.515 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 616 | 263 | 0.573 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 332 | -277 | 1.835 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1782 | -393 | 1.220 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 397 | -236 | 1.594 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 304 | -109 | 1.360 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 124 | -77 | 1.622 |
| GeH2 | germylene | 2 | A1 | 916 | 1892 | 976 | 0.484 |
| GeH2 | germylene | 1 | A1 | 1856 | 915 | -941 | 2.028 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 88 | 37 | 0.578 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 571 | 256 | 0.551 |