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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 0.9586.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 172 | 59 | 0.657 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 188 | -71 | 1.379 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 74 | -19 | 1.258 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 343 | 143 | 0.584 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 207 | -55 | 1.266 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 947 | -248 | 1.262 |
| CHONH2 | formamide | 12 | A" | 289 | 202 | -86 | 1.427 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 135 | -31 | 1.227 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 328 | 188 | 0.426 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 52 | -16 | 1.308 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 523 | -109 | 1.208 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 328 | -67 | 1.205 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 112 | -24 | 1.213 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 42 | -68 | 2.627 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 89 | -20 | 1.223 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 311 | -67 | 1.215 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.666 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 431 | -123 | 1.286 |
| C5H12 | Pentane | 23 | A2 | 131 | 105 | -26 | 1.251 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 54 | -83 | 2.542 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 152 | -41 | 1.273 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 236 | -52 | 1.221 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 155 | -99 | 1.637 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 918 | -193 | 1.211 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 74 | -166 | 3.238 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 509 | -105 | 1.206 |
| C6H4 | Benzyne | 24 | B2 | 472 | 388 | -84 | 1.216 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 303 | 100 | 0.671 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 810 | -174 | 1.214 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 252 | -76 | 1.300 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 677 | -138 | 1.203 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 73 | -89 | 2.218 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3476 | 876 | 0.748 |
| HCNO | fulminic acid | 5 | Π | 224 | 173 | -51 | 1.292 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 588 | -133 | 1.225 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 100 | -231 | 3.303 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.478 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 208 | -56 | 1.268 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 268 | -83 | 1.308 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 341 | -171 | 1.502 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 503 | -254 | 1.504 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2889 | 1409 | 0.512 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1237 | 579 | 0.532 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2930 | 1421 | 0.515 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2837 | 1476 | 0.480 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 140 | -30 | 1.217 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 73 | -227 | 4.120 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 354 | -105 | 1.297 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 174 | -69 | 1.393 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 86 | -27 | 1.317 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 201 | 72 | 0.641 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 249 | -112 | 1.452 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 435 | -93 | 1.213 |
| CH3 | Methyl radical | 2 | A2" | 606 | 421 | -186 | 1.442 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 456 | 222 | 0.513 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 98 | -260 | 3.658 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 865 | -271 | 1.313 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 144 | -120 | 1.835 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 406 | -84 | 1.206 |
| CHOCHCHCH3 | 2-Butenal | 18 | A' | 230 | 191 | -39 | 1.205 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 277 | -83 | 1.298 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 188 | -45 | 1.237 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 924 | -738 | 1.799 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -133 | -544 | -3.099 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 694 | 242 | 0.651 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 206 | -75 | 1.363 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 263 | -127 | 1.484 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 261 | -109 | 1.420 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 148 | 85 | 0.425 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1732 | -443 | 1.256 |
| H3O+ | hydronium | 2 | A1 | 954 | 686 | -268 | 1.390 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 1063 | -544 | 1.512 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 217 | -159 | 1.736 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 404 | -175 | 1.434 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 290 | -124 | 1.427 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 132 | -69 | 1.527 |
| GeH2 | germylene | 2 | A1 | 916 | 1818 | 902 | 0.504 |
| GeH2 | germylene | 1 | A1 | 1856 | 910 | -946 | 2.040 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 592 | 277 | 0.532 |