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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
mPW1PW91/6-31G*
Calculated values were scaled by 0.9483.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 174 | 61 | 0.648 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 137 | -122 | 1.894 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 73 | -20 | 1.277 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 330 | 130 | 0.606 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 21 | -56 | 3.740 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 269 | -57 | 1.212 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 209 | -53 | 1.256 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 942 | -253 | 1.268 |
| CHONH2 | formamide | 12 | A" | 289 | 144 | -145 | 2.009 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 132 | -34 | 1.259 |
| CH3NO2 | Methane, nitro- | 11 | A" | 1583 | 3061 | 1478 | 0.517 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 323 | 183 | 0.434 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 47 | -21 | 1.456 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 522 | -110 | 1.211 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 50 | -60 | 2.188 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 312 | -65 | 1.209 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.681 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 428 | -126 | 1.293 |
| C5H12 | Pentane | 23 | A2 | 131 | 109 | -22 | 1.207 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 42 | -95 | 3.261 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 239 | -49 | 1.203 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 140 | -114 | 1.818 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 921 | -190 | 1.207 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 104 | -136 | 2.302 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 504 | -110 | 1.218 |
| C6H4 | Benzyne | 24 | B2 | 472 | 377 | -95 | 1.252 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 301 | 98 | 0.674 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 789 | -195 | 1.247 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 613 | -132 | 1.215 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 255 | -73 | 1.284 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 661 | -154 | 1.233 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.438 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3451 | 851 | 0.753 |
| C3H6O | Oxetane | 12 | A2 | 986 | 808 | -178 | 1.221 |
| C3H6O | Oxetane | 18 | B1 | 90 | 51 | -39 | 1.768 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 114 | 53 | 0.537 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 12 | Au | 182 | 149 | -33 | 1.221 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 37 | B2u | 181 | 330 | 149 | 0.549 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 585 | -136 | 1.232 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 98 | -233 | 3.386 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 83 | -19 | 1.222 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 283 | 146 | 0.484 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 184 | -80 | 1.435 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 254 | -97 | 1.382 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 334 | -178 | 1.533 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 504 | -253 | 1.501 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 268 | -56 | 1.210 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 186 | -41 | 1.219 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 116 | -70 | 1.601 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 96 | -21 | 1.221 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2885 | 1405 | 0.513 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2905 | 1396 | 0.519 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2860 | 1499 | 0.476 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1217 | 559 | 0.541 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 140 | -30 | 1.218 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 208 | 64 | 0.693 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 141 | -30 | 1.212 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 342 | -114 | 1.334 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 201 | 72 | 0.641 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 247 | -114 | 1.460 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 435 | -93 | 1.213 |
| CH3 | Methyl radical | 2 | A2" | 606 | 433 | -173 | 1.399 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 99 | -259 | 3.617 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 863 | -273 | 1.316 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 147 | -117 | 1.793 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 281 | -79 | 1.279 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 178 | -55 | 1.311 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 900 | -761 | 1.846 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -193 | -604 | -2.130 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 185 | -43 | 1.232 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 671 | 219 | 0.673 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 211 | -70 | 1.329 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 67 | -145 | 3.145 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 269 | -101 | 1.374 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 140 | 77 | 0.451 |
| C3 | carbon trimer | 3 | Πu | 63 | 144 | 81 | 0.440 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 600 | 247 | 0.588 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 340 | -269 | 1.792 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1746 | -429 | 1.245 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 491 | -142 | 1.289 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 277 | -136 | 1.492 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 121 | -81 | 1.671 |
| GeH2 | germylene | 2 | A1 | 916 | 1752 | 836 | 0.523 |
| GeH2 | germylene | 1 | A1 | 1856 | 904 | -952 | 2.053 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 86 | 35 | 0.597 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 592 | 277 | 0.532 |