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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
B3LYP/6-311G**
Calculated values were scaled by 0.9668.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 178 | 65 | 0.633 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 190 | -69 | 1.363 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 319 | 119 | 0.626 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.294 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 948 | -247 | 1.261 |
| CHONH2 | formamide | 12 | A" | 289 | 213 | -76 | 1.354 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 138 | -28 | 1.203 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 315 | 175 | 0.444 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 52 | -16 | 1.297 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 526 | -106 | 1.203 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 61 | -14 | 1.225 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 111 | -25 | 1.222 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 38 | -72 | 2.867 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.649 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 435 | -119 | 1.275 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 104 | -26 | 1.251 |
| C5H12 | Pentane | 23 | A2 | 131 | 108 | -23 | 1.218 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 54 | -83 | 2.550 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 159 | -34 | 1.213 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 234 | -54 | 1.233 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 135 | -119 | 1.875 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 97 | -143 | 2.480 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 506 | -108 | 1.215 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 299 | 96 | 0.679 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 808 | -176 | 1.217 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 612 | -133 | 1.217 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 262 | -66 | 1.253 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 657 | -158 | 1.241 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 69 | -93 | 2.353 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3471 | 871 | 0.749 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 995 | -233 | 1.234 |
| C3H6O | Oxetane | 12 | A2 | 986 | 819 | -167 | 1.203 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 596 | -125 | 1.210 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 101 | -230 | 3.263 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.469 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 176 | -88 | 1.498 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 255 | -96 | 1.377 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 328 | -184 | 1.559 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 496 | -261 | 1.525 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 189 | -38 | 1.204 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2889 | 1409 | 0.512 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1227 | 569 | 0.536 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2928 | 1419 | 0.515 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2838 | 1477 | 0.480 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 818 | -171 | 1.209 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 337 | -122 | 1.360 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 202 | 73 | 0.638 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 251 | -110 | 1.437 |
| C2H | Ethynyl radical | 3 | Π | 372 | 293 | -79 | 1.270 |
| CH3 | Methyl radical | 2 | A2" | 606 | 490 | -117 | 1.238 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 144 | -30 | 1.205 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 424 | 190 | 0.552 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 100 | -258 | 3.597 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 864 | -272 | 1.315 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 148 | -116 | 1.787 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 281 | -79 | 1.283 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 181 | -52 | 1.288 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 333 | -72 | 1.215 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 949 | -713 | 1.752 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 73 | -338 | 5.632 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 198 | -83 | 1.420 |
| CaF2 | Calcium difluoride | 2 | A1 | 120 | 84 | -36 | 1.422 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 363 | -79 | 1.217 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 270 | -58 | 1.214 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 249 | -142 | 1.571 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 381 | -80 | 1.209 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 246 | -124 | 1.504 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 81 | -19 | 1.232 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 145 | 82 | 0.436 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 445 | -90 | 1.203 |
| C3 | carbon trimer | 3 | Πu | 63 | 104 | 41 | 0.609 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 633 | 280 | 0.558 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 353 | -256 | 1.725 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 491 | -103 | 1.210 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1743 | -432 | 1.248 |
| H3O+ | hydronium | 2 | A1 | 954 | 754 | -200 | 1.265 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 1121 | -487 | 1.435 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 202 | -174 | 1.864 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 405 | -174 | 1.431 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 280 | -133 | 1.476 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 129 | -73 | 1.563 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 367 | -83 | 1.227 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 579 | 264 | 0.544 |
| ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 350 | -95 | 1.272 |
| ZnCH2 | Zinc methylene | 3 | A1 | 514 | 409 | -105 | 1.257 |