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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/6-31G(2df,p)
Calculated values were scaled by 0.9897.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 181 | 68 | 0.625 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 209 | -50 | 1.241 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 58 | -35 | 1.594 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 322 | 122 | 0.620 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 49 | -28 | 1.583 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 268 | -58 | 1.217 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 200 | -62 | 1.311 |
| C2H2 | Acetylene | 4 | Πg | 612 | 480 | -132 | 1.275 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 946 | -249 | 1.263 |
| CHONH2 | formamide | 12 | A" | 289 | 124 | -164 | 2.323 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 230 | -46 | 1.201 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 130 | -36 | 1.277 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 327 | 187 | 0.428 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 50 | -18 | 1.358 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 523 | -109 | 1.207 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 309 | -68 | 1.219 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.659 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 431 | -123 | 1.285 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 93 | -37 | 1.394 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 26 | -111 | 5.210 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 239 | -49 | 1.205 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 134 | -120 | 1.899 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 154 | -39 | 1.254 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 343 | -78 | 1.226 |
| NH2CN | cyanamide | 5 | A' | 408 | 590 | 182 | 0.692 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 896 | -215 | 1.241 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 91 | -149 | 2.628 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 498 | -116 | 1.232 |
| C6H4 | Benzyne | 24 | B2 | 472 | 364 | -108 | 1.298 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 305 | 102 | 0.666 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 797 | -187 | 1.234 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 254 | -74 | 1.289 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 671 | -144 | 1.214 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 71 | -91 | 2.277 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3478 | 878 | 0.747 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 1011 | -217 | 1.215 |
| C3H6O | Oxetane | 12 | A2 | 986 | 803 | -183 | 1.229 |
| C3H6O | Oxetane | 18 | B1 | 90 | 42 | -48 | 2.142 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 88 | 27 | 0.692 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 96 | -38 | 1.395 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 591 | -130 | 1.220 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 100 | -231 | 3.296 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 84 | -18 | 1.209 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 284 | 147 | 0.482 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 192 | -72 | 1.378 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 253 | -98 | 1.387 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 337 | -175 | 1.518 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 516 | -241 | 1.466 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 184 | -43 | 1.234 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 142 | -44 | 1.309 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2891 | 1411 | 0.512 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2907 | 1398 | 0.519 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2790 | 1429 | 0.488 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1203 | 545 | 0.547 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 166 | -104 | 1.631 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 817 | -172 | 1.210 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 139 | -31 | 1.221 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 175 | -68 | 1.390 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 87 | -26 | 1.302 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 209 | 80 | 0.618 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 256 | -105 | 1.409 |
| CH3 | Methyl radical | 2 | A2" | 606 | 468 | -138 | 1.295 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 437 | 203 | 0.535 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 105 | -253 | 3.421 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 867 | -269 | 1.311 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 158 | -106 | 1.675 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 408 | -82 | 1.200 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 284 | -76 | 1.269 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 184 | -49 | 1.265 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1143 | -519 | 1.454 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 260 | -151 | 1.582 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 218 | -63 | 1.287 |
| CaF2 | Calcium difluoride | 2 | A1 | 120 | 93 | -27 | 1.284 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 271 | -57 | 1.210 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 104 | -108 | 2.042 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 272 | -98 | 1.360 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 81 | -19 | 1.234 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 190 | -75 | 1.396 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 143 | 80 | 0.441 |
| C3 | carbon trimer | 3 | Πu | 63 | 97 | 33 | 0.655 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 623 | 270 | 0.567 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 312 | -297 | 1.952 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 196 | -127 | 1.645 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 429 | 164 | 0.617 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1772 | -403 | 1.227 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 349 | -284 | 1.813 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 227 | -47 | 1.207 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 294 | 92 | 0.686 |
| B2H6 | Diborane | 14 | B2u | 368 | 300 | -68 | 1.228 |
| GeH2 | germylene | 2 | A1 | 916 | 1852 | 936 | 0.495 |
| GeH2 | germylene | 1 | A1 | 1856 | 913 | -943 | 2.033 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 107 | 56 | 0.477 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 575 | 260 | 0.548 |