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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/aug-cc-pVDZ
Calculated values were scaled by 0.9579.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 175 | 62 | 0.645 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 210 | -49 | 1.234 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 70 | -23 | 1.319 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 298 | 98 | 0.671 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 264 | -62 | 1.236 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 186 | -76 | 1.407 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 316 | -80 | 1.252 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 929 | -266 | 1.287 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 224 | -52 | 1.229 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 135 | -31 | 1.227 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 329 | 189 | 0.426 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 56 | -12 | 1.204 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 521 | -111 | 1.212 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 326 | -69 | 1.213 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 62 | -13 | 1.207 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 70 | -66 | 1.945 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 39 | -71 | 2.798 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 87 | -22 | 1.249 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 312 | -65 | 1.210 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.724 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 428 | -126 | 1.294 |
| C5H12 | Pentane | 23 | A2 | 131 | 103 | -28 | 1.272 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 138 | -29 | 1.207 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 59 | -78 | 2.317 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 160 | -33 | 1.208 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 142 | -112 | 1.786 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 899 | -212 | 1.236 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 152 | -88 | 1.584 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 505 | -109 | 1.216 |
| C4H2 | Diacetylene | 7 | Πg | 482 | 197 | -285 | 2.441 |
| C6H4 | Benzyne | 24 | B2 | 472 | 364 | -108 | 1.298 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 298 | 95 | 0.682 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 806 | -178 | 1.221 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 614 | -131 | 1.213 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 250 | -78 | 1.313 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 653 | -162 | 1.247 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 71 | -91 | 2.290 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3464 | 864 | 0.751 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 588 | -133 | 1.227 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 98 | -233 | 3.364 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 284 | 147 | 0.483 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 340 | -172 | 1.508 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 501 | -256 | 1.510 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 95 | -22 | 1.230 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2907 | 1427 | 0.509 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2940 | 1431 | 0.513 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2858 | 1497 | 0.476 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1217 | 559 | 0.541 |
| C6H10 | 2-Hexyne | 25 | A' | 115 | 94 | -21 | 1.220 |
| C6H10 | 2-Hexyne | 38 | A" | 392 | 321 | -71 | 1.220 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 809 | -180 | 1.223 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 141 | -29 | 1.206 |
| C4N2 | 2-Butynedinitrile | 7 | Πg | 263 | 206 | -57 | 1.277 |
| CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 37 | A | 215 | 174 | -41 | 1.234 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 171 | -72 | 1.419 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 84 | -29 | 1.352 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 404 | 170 | 0.579 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 317 | -71 | 1.225 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 403 | -87 | 1.217 |
| CHOCHCHCH3 | 2-Butenal | 18 | A' | 230 | 190 | -40 | 1.213 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 272 | -88 | 1.324 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 330 | -75 | 1.228 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -182 | -593 | -2.252 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 889 | -773 | 1.870 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 217 | -51 | 1.234 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 666 | 214 | 0.678 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 320 | -70 | 1.218 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 211 | -70 | 1.333 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 81 | -19 | 1.236 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 277 | -93 | 1.335 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 140 | 77 | 0.450 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 225 | -98 | 1.434 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 279 | -57 | 1.202 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1770 | -405 | 1.229 |
| H3O+ | hydronium | 2 | A1 | 954 | 782 | -173 | 1.221 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 126 | -250 | 2.978 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 291 | -122 | 1.420 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 114 | -88 | 1.772 |
| GeH2 | germylene | 2 | A1 | 916 | 1821 | 905 | 0.503 |
| GeH2 | germylene | 1 | A1 | 1856 | 898 | -958 | 2.066 |