|
|
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
PBEPBE/cc-pVDZ
Calculated values were scaled by 0.9942.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 179 | 66 | 0.630 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 60 | -33 | 1.545 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 333 | 133 | 0.601 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 34 | -43 | 2.270 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 258 | -68 | 1.265 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 195 | -67 | 1.342 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 318 | -78 | 1.245 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 948 | -247 | 1.261 |
| CHONH2 | formamide | 12 | A" | 289 | 71 | -218 | 4.060 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 137 | -29 | 1.207 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 315 | 175 | 0.444 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 39 | -29 | 1.730 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 310 | -67 | 1.217 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -76 | 1.671 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 434 | -120 | 1.276 |
| CH3OCHO | methyl formate | 11 | A' | 767 | 619 | -148 | 1.239 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 101 | -29 | 1.282 |
| CH3OCHO | methyl formate | 17 | A" | 332 | 207 | -125 | 1.601 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 53 | -84 | 2.605 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 238 | -50 | 1.208 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 151 | -103 | 1.681 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 857 | -176 | 1.205 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 343 | -78 | 1.228 |
| CH2NN | diazomethane | 6 | B1 | 406 | 323 | -83 | 1.258 |
| NH2CN | cyanamide | 5 | A' | 408 | 632 | 224 | 0.645 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 891 | -220 | 1.247 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 87 | -153 | 2.754 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 503 | -111 | 1.221 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 307 | 104 | 0.662 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 800 | -184 | 1.231 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 254 | -74 | 1.293 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 675 | -140 | 1.208 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 74 | -88 | 2.177 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3454 | 854 | 0.753 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 94 | 33 | 0.648 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 37 | B2u | 181 | 330 | 149 | 0.549 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 592 | -129 | 1.219 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 103 | -228 | 3.227 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.475 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 193 | -71 | 1.371 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 255 | -96 | 1.379 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 325 | -187 | 1.573 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 497 | -260 | 1.522 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 186 | -41 | 1.222 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 131 | -55 | 1.418 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2891 | 1411 | 0.512 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2928 | 1419 | 0.515 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2801 | 1440 | 0.486 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1210 | 552 | 0.544 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 160 | -110 | 1.685 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 227 | -51 | 1.226 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 208 | 79 | 0.619 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 257 | -104 | 1.407 |
| CH3 | Methyl radical | 2 | A2" | 606 | 454 | -152 | 1.335 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 145 | -29 | 1.204 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 443 | 209 | 0.528 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 105 | -253 | 3.424 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 873 | -263 | 1.302 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 161 | -103 | 1.644 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 451 | -102 | 1.227 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 312 | -73 | 1.236 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 315 | -73 | 1.231 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 449 | -90 | 1.200 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3221 | -517 | 1.161 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 276 | -84 | 1.306 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 184 | -49 | 1.269 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 447 | -102 | 1.228 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 478 | -111 | 1.232 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 316 | -89 | 1.283 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1108 | -554 | 1.500 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 268 | -143 | 1.531 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 135 | -39 | 1.285 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 314 | -64 | 1.204 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 157 | -37 | 1.237 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 433 | -99 | 1.229 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 288 | -65 | 1.228 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 185 | -43 | 1.235 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 663 | 211 | 0.682 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 452 | -99 | 1.218 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 312 | -78 | 1.250 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 466 | -96 | 1.207 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 186 | -95 | 1.511 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 331 | -84 | 1.254 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 297 | -72 | 1.242 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 332 | -110 | 1.331 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 234 | -94 | 1.400 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 549 | -137 | 1.250 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 340 | -68 | 1.201 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 177 | -41 | 1.230 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 321 | -67 | 1.208 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 524 | -118 | 1.226 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 267 | -103 | 1.385 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 76 | -24 | 1.321 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 190 | -75 | 1.398 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 146 | 83 | 0.433 |
| C3 | carbon trimer | 3 | Πu | 63 | 91 | 28 | 0.696 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 401 | -81 | 1.202 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1716 | -459 | 1.268 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 220 | -53 | 1.240 |
| B2H6 | Diborane | 14 | B2u | 368 | 285 | -83 | 1.291 |
| BrOBr | Bromine oxide | 3 | B2 | 629 | 523 | -106 | 1.202 |
| GeH2 | germylene | 2 | A1 | 916 | 1801 | 885 | 0.509 |
| GeH2 | germylene | 1 | A1 | 1856 | 902 | -954 | 2.059 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 103 | 52 | 0.494 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 439 | -223 | 1.507 |