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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
B3PW91/6-31G*
Calculated values were scaled by 0.9567.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 176 | 63 | 0.644 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 122 | -136 | 2.116 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 74 | -19 | 1.260 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 332 | 132 | 0.603 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 12 | -65 | 6.275 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 268 | -58 | 1.216 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 209 | -53 | 1.256 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 946 | -249 | 1.263 |
| CHONH2 | formamide | 12 | A" | 289 | 144 | -144 | 2.001 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 130 | -36 | 1.279 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 320 | 180 | 0.438 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 48 | -20 | 1.408 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 523 | -109 | 1.209 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 45 | -65 | 2.436 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 313 | -64 | 1.206 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.678 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 429 | -125 | 1.291 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 40 | -97 | 3.385 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 240 | -48 | 1.200 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 137 | -117 | 1.849 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 923 | -188 | 1.204 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 105 | -135 | 2.284 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 503 | -111 | 1.220 |
| C6H4 | Benzyne | 24 | B2 | 472 | 383 | -89 | 1.232 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 789 | -195 | 1.248 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 616 | -129 | 1.210 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.283 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 664 | -151 | 1.228 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.443 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3459 | 859 | 0.752 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 117 | 56 | 0.521 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 12 | Au | 182 | 149 | -33 | 1.225 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 37 | B2u | 181 | 331 | 150 | 0.547 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 587 | -134 | 1.228 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 99 | -232 | 3.336 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 85 | -17 | 1.202 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.481 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 184 | -80 | 1.434 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 254 | -97 | 1.383 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 331 | -181 | 1.546 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 503 | -254 | 1.505 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 267 | -57 | 1.211 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 186 | -41 | 1.218 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 122 | -64 | 1.525 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 96 | -21 | 1.214 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2889 | 1409 | 0.512 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2910 | 1401 | 0.519 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2861 | 1500 | 0.476 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1218 | 560 | 0.540 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 208 | -62 | 1.298 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 139 | -31 | 1.222 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 207 | 63 | 0.694 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 142 | -29 | 1.205 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 342 | -114 | 1.331 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 201 | 72 | 0.640 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 248 | -113 | 1.454 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 439 | -89 | 1.204 |
| CH3 | Methyl radical | 2 | A2" | 606 | 438 | -169 | 1.386 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 99 | -259 | 3.619 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 866 | -270 | 1.312 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 147 | -117 | 1.790 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3336 | -403 | 1.121 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 281 | -79 | 1.282 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 277 | -56 | 1.201 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 177 | -56 | 1.313 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 972 | -689 | 1.709 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 93 | -318 | 4.423 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 183 | -45 | 1.244 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 675 | 223 | 0.670 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 206 | -75 | 1.361 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 56 | -156 | 3.815 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 266 | -104 | 1.393 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 139 | 76 | 0.452 |
| C3 | carbon trimer | 3 | Πu | 63 | 144 | 80 | 0.441 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 599 | 246 | 0.589 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 338 | -271 | 1.799 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 387 | 122 | 0.684 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1742 | -433 | 1.249 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 492 | -141 | 1.286 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 325 | -89 | 1.274 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 116 | -85 | 1.732 |
| GeH2 | germylene | 2 | A1 | 916 | 1744 | 828 | 0.525 |
| GeH2 | germylene | 1 | A1 | 1856 | 906 | -950 | 2.049 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 83 | 32 | 0.613 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 596 | 281 | 0.529 |