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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
B3LYP/6-311+G(3df,2p)
Calculated values were scaled by 0.967.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3COOH | Acetic acid | 18 | A" | 93 | 72 | -21 | 1.295 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 433 | -121 | 1.279 |
| C3H6O | 2-Propen-1-ol | 23 | A | 277 | 223 | -54 | 1.243 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 135 | -119 | 1.886 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 60 | -102 | 2.692 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 29 | -32 | 2.078 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 293 | 156 | 0.467 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 255 | -96 | 1.376 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2845 | 1484 | 0.478 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1229 | 571 | 0.535 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 210 | -90 | 1.430 |
| C2H | Ethynyl radical | 3 | Π | 372 | 294 | -78 | 1.265 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 866 | -270 | 1.312 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 148 | -116 | 1.779 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 214 | -51 | 1.235 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 109 | -93 | 1.853 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 188 | -39 | 1.205 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 175 | -68 | 1.386 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 253 | -108 | 1.427 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 284 | -76 | 1.266 |
| C3 | carbon trimer | 3 | Πu | 63 | 91 | 27 | 0.698 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 316 | -98 | 1.311 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 234 | -52 | 1.221 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 55 | -82 | 2.496 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 808 | -176 | 1.217 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 605 | -140 | 1.232 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 215 | -47 | 1.220 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 227 | -49 | 1.213 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 130 | -36 | 1.276 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 526 | -106 | 1.201 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 101 | -257 | 3.559 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 258 | -112 | 1.435 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2928 | 1419 | 0.515 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 804 | -185 | 1.229 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 205 | 76 | 0.630 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 133 | -41 | 1.306 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 298 | 95 | 0.681 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3468 | 868 | 0.750 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 260 | -68 | 1.260 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 648 | -167 | 1.258 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 178 | -86 | 1.487 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 181 | 68 | 0.624 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 941 | -254 | 1.270 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.679 |
| C5H12 | Pentane | 23 | A2 | 131 | 109 | -22 | 1.205 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2892 | 1412 | 0.512 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 85 | -28 | 1.326 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 396 | 162 | 0.591 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 117 | -71 | 1.609 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 598 | -123 | 1.205 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 101 | -230 | 3.289 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 212 | -47 | 1.220 |