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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
PBEPBE/6-311+G(3df,2p)
Calculated values were scaled by 0.9918.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3COOH | Acetic acid | 18 | A" | 93 | 62 | -31 | 1.511 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 431 | -123 | 1.286 |
| C3H6O | 2-Propen-1-ol | 23 | A | 277 | 222 | -56 | 1.251 |
| C2H2O2 | Ethanedial | 7 | Au | 127 | 105 | -22 | 1.213 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 142 | -112 | 1.783 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 63 | -99 | 2.573 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 48 | -13 | 1.261 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 252 | -99 | 1.391 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2826 | 1465 | 0.482 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1220 | 562 | 0.539 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 94 | -206 | 3.193 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 870 | -266 | 1.306 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 152 | -112 | 1.734 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 187 | -78 | 1.416 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 293 | 92 | 0.687 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 185 | -42 | 1.229 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 153 | -33 | 1.213 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 172 | -71 | 1.411 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 254 | -107 | 1.419 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 275 | -85 | 1.309 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 81 | -19 | 1.235 |
| B2H6 | Diborane | 14 | B2u | 368 | 304 | -64 | 1.209 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 102 | 51 | 0.500 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 46 | -91 | 2.981 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 342 | -79 | 1.231 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 793 | -191 | 1.242 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 617 | -128 | 1.208 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 208 | -54 | 1.262 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 228 | -48 | 1.212 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 129 | -37 | 1.285 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 526 | -106 | 1.202 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 306 | 103 | 0.664 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3470 | 870 | 0.749 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.281 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 657 | -158 | 1.241 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 84 | -18 | 1.213 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 185 | -79 | 1.423 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 102 | -256 | 3.510 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 266 | -104 | 1.393 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2927 | 1418 | 0.516 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 805 | -184 | 1.228 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 142 | -28 | 1.200 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 204 | 75 | 0.632 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 182 | 69 | 0.622 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 938 | -257 | 1.274 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.669 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 400 | 166 | 0.585 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 271 | -57 | 1.211 |
| DS | Mercapto-d | 1 | Σ | 1886 | 479 | -1407 | 3.939 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2888 | 1408 | 0.512 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 87 | -26 | 1.304 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 191 | -67 | 1.352 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 592 | -129 | 1.217 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 100 | -231 | 3.303 |