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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
LSDA/6-31+G**
Calculated values were scaled by 0.9839.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 183 | 70 | 0.619 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 62 | -31 | 1.503 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 314 | 114 | 0.637 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 270 | -56 | 1.207 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 216 | -46 | 1.215 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | A2 | 214 | 315 | 101 | 0.680 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 925 | -270 | 1.292 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 124 | -42 | 1.335 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 337 | 197 | 0.416 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 48 | -20 | 1.404 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 62 | -13 | 1.209 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 90 | -19 | 1.208 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 309 | -68 | 1.219 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 116 | -72 | 1.616 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 435 | -119 | 1.273 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 105 | -25 | 1.242 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 136 | -31 | 1.227 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 64 | -73 | 2.132 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 172 | -82 | 1.476 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 853 | -180 | 1.212 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 335 | -86 | 1.256 |
| NH2CN | cyanamide | 6 | A' | 487 | 348 | -139 | 1.398 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 875 | -236 | 1.270 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 76 | -164 | 3.151 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 505 | -109 | 1.215 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 36 | -12 | 1.352 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 325 | 122 | 0.626 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 793 | -191 | 1.241 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.281 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 670 | -145 | 1.216 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 80 | -82 | 2.013 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3424 | 824 | 0.759 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 174 | 113 | 0.350 |
| HCNO | fulminic acid | 5 | Π | 224 | 169 | -55 | 1.328 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 591 | -130 | 1.221 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 101 | -230 | 3.292 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.478 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 207 | -57 | 1.273 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 264 | -87 | 1.327 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 347 | -165 | 1.474 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 528 | -229 | 1.433 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 182 | -45 | 1.245 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 83 | -34 | 1.402 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2877 | 1397 | 0.514 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1213 | 555 | 0.542 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2923 | 1414 | 0.516 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2805 | 1444 | 0.485 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 819 | -170 | 1.208 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 136 | -34 | 1.245 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.672 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 341 | -115 | 1.336 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 213 | 84 | 0.605 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 258 | -103 | 1.401 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 361 | 127 | 0.648 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 107 | -251 | 3.350 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 875 | -261 | 1.299 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 159 | -105 | 1.656 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 283 | -77 | 1.274 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 232 | -101 | 1.437 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 178 | -55 | 1.307 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 329 | -76 | 1.230 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1210 | -451 | 1.373 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 261 | -150 | 1.575 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 162 | -32 | 1.200 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 181 | -47 | 1.262 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 187 | -94 | 1.500 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 299 | -70 | 1.234 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 367 | -75 | 1.203 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 265 | -63 | 1.236 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 276 | -94 | 1.340 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 212 | -53 | 1.250 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 139 | 76 | 0.454 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 79 | -32 | 1.410 |
| C3 | carbon trimer | 3 | Πu | 63 | 134 | 71 | 0.472 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1772 | -403 | 1.228 |
| H3O+ | hydronium | 2 | A1 | 954 | 675 | -280 | 1.414 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 316 | 115 | 0.637 |
| B2H6 | Diborane | 14 | B2u | 368 | 268 | -100 | 1.372 |
| GeH2 | germylene | 2 | A1 | 916 | 1965 | 1049 | 0.466 |
| GeH2 | germylene | 1 | A1 | 1856 | 896 | -960 | 2.071 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 119 | 68 | 0.430 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 578 | 263 | 0.545 |
| BrONO | Bromine nitrite | 4 | A' | 391 | 877 | 486 | 0.446 |
| BrONO | Bromine nitrite | 3 | A' | 587 | 1741 | 1154 | 0.337 |