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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/aug-cc-pVDZ
Calculated values were scaled by 0.9583.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 178 | 65 | 0.635 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 199 | -60 | 1.300 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 61 | -32 | 1.531 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 298 | 98 | 0.670 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 267 | -59 | 1.221 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 191 | -71 | 1.373 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 322 | -74 | 1.231 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 932 | -263 | 1.283 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 226 | -50 | 1.219 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 136 | -30 | 1.220 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 329 | 189 | 0.426 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 525 | -107 | 1.204 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 62 | -13 | 1.207 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 23 | -87 | 4.739 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -79 | 1.717 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 430 | -124 | 1.290 |
| C5H12 | Pentane | 23 | A2 | 131 | 104 | -27 | 1.261 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 138 | -29 | 1.208 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 235 | -51 | 1.215 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 55 | -82 | 2.507 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 159 | -34 | 1.210 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 135 | -119 | 1.880 |
| C4H2 | Diacetylene | 7 | Πg | 482 | 205 | -277 | 2.356 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 303 | 100 | 0.669 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 808 | -176 | 1.217 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 613 | -132 | 1.215 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.282 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 652 | -163 | 1.250 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 67 | -95 | 2.416 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 |
| CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 305 | -66 | 1.218 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 1021 | -207 | 1.203 |
| C3H6O | Oxetane | 12 | A2 | 986 | 799 | -187 | 1.234 |
| C3H6O | Oxetane | 18 | B1 | 90 | 38 | -52 | 2.365 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 588 | -133 | 1.226 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 99 | -232 | 3.359 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.481 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 185 | -79 | 1.431 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 251 | -100 | 1.397 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 340 | -172 | 1.505 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 505 | -252 | 1.500 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 185 | -42 | 1.226 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 95 | -22 | 1.231 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2907 | 1427 | 0.509 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2939 | 1430 | 0.513 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2855 | 1494 | 0.477 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1218 | 560 | 0.540 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 809 | -180 | 1.223 |
| C4N2 | 2-Butynedinitrile | 7 | Πg | 263 | 203 | -60 | 1.298 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 129 | -171 | 2.318 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 171 | -72 | 1.419 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 82 | -31 | 1.370 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 206 | 77 | 0.627 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 253 | -108 | 1.429 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 389 | 155 | 0.602 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 101 | -257 | 3.528 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 865 | -271 | 1.313 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 167 | -97 | 1.585 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 461 | -92 | 1.200 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 317 | -71 | 1.224 |
| H2CCCCH2 | Butatriene | 16 | B3g | 330 | 174 | -156 | 1.896 |
| H2CCCCH2 | Butatriene | 10 | B2g | 544 | 439 | -105 | 1.240 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 399 | -91 | 1.229 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 272 | -88 | 1.322 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 330 | -75 | 1.227 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 219 | -49 | 1.221 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 320 | -70 | 1.218 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 212 | -69 | 1.326 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 274 | -96 | 1.349 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 81 | -19 | 1.235 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 279 | -57 | 1.206 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 114 | -262 | 3.302 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 294 | -120 | 1.406 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 120 | -82 | 1.683 |
| GeH2 | germylene | 2 | A1 | 916 | 1832 | 916 | 0.500 |
| GeH2 | germylene | 1 | A1 | 1856 | 904 | -952 | 2.054 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 86 | 35 | 0.593 |