|
|
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/6-311G*
Calculated values were scaled by 0.9896.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 179 | 66 | 0.630 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 170 | -89 | 1.525 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 57 | -36 | 1.621 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 356 | 156 | 0.562 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 270 | -56 | 1.205 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 207 | -55 | 1.268 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | A2 | 214 | 314 | 100 | 0.682 |
| C2H2 | Acetylene | 4 | Πg | 612 | 478 | -134 | 1.281 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 955 | -240 | 1.251 |
| CHONH2 | formamide | 12 | A" | 289 | 196 | -93 | 1.474 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 133 | -33 | 1.249 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 314 | 174 | 0.446 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 50 | -18 | 1.349 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 115 | -73 | 1.632 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 435 | -119 | 1.275 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 105 | -25 | 1.234 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 22 | -115 | 6.120 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 160 | -33 | 1.203 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 238 | -50 | 1.212 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 144 | -110 | 1.760 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 842 | -191 | 1.227 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 342 | -79 | 1.231 |
| CH2NN | diazomethane | 6 | B1 | 406 | 315 | -91 | 1.290 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 910 | -201 | 1.221 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 95 | -145 | 2.513 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 498 | -116 | 1.233 |
| C4H2 | Diacetylene | 8 | Πu | 630 | 523 | -107 | 1.204 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 317 | 114 | 0.640 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 799 | -185 | 1.232 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.275 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 74 | -88 | 2.201 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3473 | 873 | 0.749 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 587 | -134 | 1.229 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 102 | -229 | 3.243 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 85 | -17 | 1.202 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 291 | 154 | 0.471 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 189 | -75 | 1.393 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 254 | -97 | 1.382 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 326 | -186 | 1.572 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 495 | -262 | 1.530 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 186 | -41 | 1.218 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 146 | -40 | 1.274 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2890 | 1410 | 0.512 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1227 | 569 | 0.536 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2925 | 1416 | 0.516 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2812 | 1451 | 0.484 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 362 | -97 | 1.270 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 202 | 73 | 0.637 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 252 | -109 | 1.432 |
| CH3 | Methyl radical | 2 | A2" | 606 | 466 | -140 | 1.301 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 459 | 225 | 0.509 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 102 | -256 | 3.505 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 871 | -265 | 1.304 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 153 | -111 | 1.725 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 395 | -95 | 1.242 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3263 | -476 | 1.146 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 268 | -92 | 1.342 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 226 | -107 | 1.475 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 180 | -53 | 1.292 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 444 | -105 | 1.236 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 491 | -98 | 1.201 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 319 | -86 | 1.270 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1103 | -558 | 1.506 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 265 | -146 | 1.552 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 157 | -37 | 1.233 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 431 | -101 | 1.234 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 288 | -65 | 1.226 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 179 | -49 | 1.274 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 686 | 234 | 0.659 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 180 | -101 | 1.564 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 323 | -92 | 1.284 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 260 | -52 | 1.202 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 288 | -81 | 1.282 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 612 | -140 | 1.228 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 325 | -117 | 1.360 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 226 | -102 | 1.451 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 511 | -175 | 1.344 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 335 | -73 | 1.216 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 181 | -37 | 1.205 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 321 | -67 | 1.210 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 171 | -41 | 1.239 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 259 | -132 | 1.509 |
| BrOCl | BrOCl | 1 | A' | 676 | 560 | -116 | 1.207 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 496 | -146 | 1.295 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 247 | -123 | 1.498 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 79 | -21 | 1.260 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 193 | -72 | 1.374 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 141 | 78 | 0.445 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 444 | -91 | 1.204 |
| C5H5- | cylopentadienyl anion | 8 | E1" | 625 | 511 | -114 | 1.223 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 649 | 296 | 0.544 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 341 | -268 | 1.787 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 147 | -176 | 2.198 |
| C4 | Carbon tetramer | 5 | Πu | 160 | 127 | -33 | 1.262 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 490 | -104 | 1.212 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1707 | -468 | 1.274 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 294 | -61 | 1.208 |
| H3O+ | hydronium | 2 | A1 | 954 | 735 | -219 | 1.299 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 1120 | -488 | 1.435 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 218 | -56 | 1.255 |
| B2H6 | Diborane | 14 | B2u | 368 | 293 | -75 | 1.257 |
| BrOBr | Bromine oxide | 3 | B2 | 629 | 497 | -132 | 1.265 |
| GeH2 | germylene | 2 | A1 | 916 | 1782 | 866 | 0.514 |
| GeH2 | germylene | 1 | A1 | 1856 | 907 | -949 | 2.047 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 102 | 50 | 0.504 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 365 | -85 | 1.234 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 604 | 289 | 0.521 |