|
|
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/6-31G(2df,p)
Calculated values were scaled by 0.965.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 180 | 67 | 0.628 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 198 | -61 | 1.307 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 76 | -17 | 1.224 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 313 | 113 | 0.639 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 50 | -27 | 1.545 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 198 | -64 | 1.323 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 946 | -249 | 1.263 |
| CHONH2 | formamide | 12 | A" | 289 | 148 | -140 | 1.944 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 228 | -48 | 1.210 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 135 | -31 | 1.229 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 326 | 186 | 0.429 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 55 | -13 | 1.243 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 524 | -108 | 1.206 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 46 | -64 | 2.415 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.670 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 432 | -122 | 1.284 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 106 | -24 | 1.223 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 236 | -50 | 1.214 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 44 | -93 | 3.122 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 237 | -51 | 1.217 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 129 | -125 | 1.972 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 155 | -38 | 1.246 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 922 | -189 | 1.204 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 105 | -135 | 2.285 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 505 | -109 | 1.216 |
| C6H4 | Benzyne | 24 | B2 | 472 | 352 | -120 | 1.340 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 293 | 90 | 0.692 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 811 | -173 | 1.213 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 617 | -128 | 1.207 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 260 | -68 | 1.263 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 659 | -156 | 1.236 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 69 | -93 | 2.335 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3476 | 876 | 0.748 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 1007 | -221 | 1.219 |
| C3H6O | Oxetane | 12 | A2 | 986 | 806 | -180 | 1.224 |
| C3H6O | Oxetane | 18 | B1 | 90 | 72 | -18 | 1.248 |
| HCNO | fulminic acid | 5 | Π | 224 | 96 | -128 | 2.339 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 97 | -37 | 1.387 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 596 | -125 | 1.209 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 101 | -230 | 3.281 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.478 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 187 | -77 | 1.410 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 257 | -94 | 1.366 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 339 | -173 | 1.509 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 517 | -240 | 1.464 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 211 | -46 | 1.219 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 186 | -41 | 1.220 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 97 | -20 | 1.206 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 819 | -170 | 1.208 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 141 | -29 | 1.205 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 102 | -198 | 2.948 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 177 | -66 | 1.372 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 85 | -28 | 1.332 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 208 | 79 | 0.621 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 253 | -108 | 1.424 |
| C2H+ | Ethynyl cation | 3 | Π | 550 | 785 | 236 | 0.700 |
| CH3 | Methyl radical | 2 | A2" | 606 | 456 | -150 | 1.330 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 140 | -34 | 1.242 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 101 | -257 | 3.529 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 861 | -275 | 1.319 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 151 | -113 | 1.750 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 293 | -67 | 1.229 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 185 | -48 | 1.261 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 988 | -673 | 1.681 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 75 | -336 | 5.516 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 232 | -49 | 1.209 |
| CaF2 | Calcium difluoride | 2 | A1 | 120 | 94 | -26 | 1.281 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 127 | -85 | 1.666 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 265 | -105 | 1.396 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 83 | -17 | 1.201 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 220 | -45 | 1.206 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 165 | 53 | 0.677 |
| C3 | carbon trimer | 3 | Πu | 63 | 164 | 101 | 0.386 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 615 | 262 | 0.574 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 330 | -279 | 1.845 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 406 | 141 | 0.652 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1769 | -406 | 1.229 |
| H3O+ | hydronium | 2 | A1 | 954 | 793 | -161 | 1.204 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 398 | -235 | 1.590 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 328 | -86 | 1.261 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 116 | -85 | 1.737 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 575 | 260 | 0.548 |