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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/cc-pVDZ
Calculated values were scaled by 0.9583.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3COOH | Acetic acid | 18 | A" | 93 | 74 | -19 | 1.263 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 322 | 122 | 0.622 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 31 | -46 | 2.467 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 267 | -59 | 1.223 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 199 | -63 | 1.315 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 325 | -71 | 1.217 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 942 | -253 | 1.269 |
| CHONH2 | formamide | 12 | A" | 289 | 88 | -201 | 3.299 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 327 | 187 | 0.428 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 47 | -63 | 2.321 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 310 | -67 | 1.216 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -77 | 1.686 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 432 | -122 | 1.284 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 64 | -73 | 2.142 |
| NH2CN | cyanamide | 5 | A' | 408 | 620 | 212 | 0.658 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 905 | -206 | 1.227 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 98 | -142 | 2.458 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 511 | -103 | 1.202 |
| C6H4 | Benzyne | 24 | B2 | 472 | 378 | -94 | 1.250 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 296 | 93 | 0.686 |
| C3H6O | Oxetane | 12 | A2 | 986 | 803 | -183 | 1.228 |
| C3H6O | Oxetane | 18 | B1 | 90 | 59 | -31 | 1.530 |
| HCNO | fulminic acid | 5 | Π | 224 | 161 | -63 | 1.389 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 591 | -130 | 1.219 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 100 | -231 | 3.296 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.481 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 190 | -74 | 1.387 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 254 | -97 | 1.380 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 338 | -174 | 1.513 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 505 | -252 | 1.498 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 187 | -40 | 1.215 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 141 | -29 | 1.204 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.313 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 206 | 77 | 0.626 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 252 | -109 | 1.435 |
| CH3 | Methyl radical | 2 | A2" | 606 | 440 | -166 | 1.378 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 100 | -258 | 3.578 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 866 | -270 | 1.311 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 152 | -112 | 1.737 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 284 | -76 | 1.267 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 665 | 213 | 0.679 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 213 | -68 | 1.321 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 274 | -96 | 1.350 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 81 | -19 | 1.238 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 147 | 84 | 0.427 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1730 | -445 | 1.257 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 287 | -127 | 1.443 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 131 | -70 | 1.532 |
| GeH2 | germylene | 2 | A1 | 916 | 1839 | 923 | 0.498 |
| GeH2 | germylene | 1 | A1 | 1856 | 907 | -949 | 2.046 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 47 | -21 | 1.449 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 237 | -51 | 1.216 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 816 | -168 | 1.206 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 618 | -127 | 1.206 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 37 | B2u | 181 | 328 | 147 | 0.552 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 142 | -32 | 1.223 |
| C3 | carbon trimer | 3 | Πu | 63 | 120 | 56 | 0.531 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 151 | -103 | 1.680 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 72 | -90 | 2.257 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 12 | Au | 182 | 150 | -32 | 1.211 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 212 | -45 | 1.211 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2831 | 1470 | 0.481 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1219 | 561 | 0.540 |
| C4H8O | Cyclobutanol | 7 | A' | 1469 | 2938 | 1469 | 0.500 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3304 | -434 | 1.132 |
| C4H8O | Cyclobutanol | 3 | A' | 2979 | 3669 | 690 | 0.812 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 186 | -47 | 1.251 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -212 | -623 | -1.935 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3459 | 859 | 0.752 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.281 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 662 | -153 | 1.232 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2928 | 1419 | 0.515 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 176 | 63 | 0.643 |
| C4H8O | Cyclobutanol | 20 | A' | 170 | 438 | 268 | 0.388 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 868 | -793 | 1.914 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 267 | -57 | 1.214 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 96 | -21 | 1.216 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2892 | 1412 | 0.512 |