|
|
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
BLYP/6-31G*
Calculated values were scaled by 0.9919.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 179 | 66 | 0.633 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 64 | -29 | 1.445 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 342 | 142 | 0.586 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 38 | -39 | 2.008 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 274 | -59 | 1.214 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 258 | -68 | 1.263 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 201 | -61 | 1.306 |
| C2H2 | Acetylene | 4 | Πg | 612 | 418 | -194 | 1.465 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 959 | -236 | 1.246 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 130 | -36 | 1.278 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 301 | 161 | 0.466 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 43 | -25 | 1.595 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 521 | -111 | 1.212 |
| CH3COCH2CH3 | 2-Butanone | 33 | A" | 87 | -26 | -113 | -3.347 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 23 | -87 | 4.810 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.652 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 432 | -123 | 1.284 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 107 | -23 | 1.214 |
| C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 404 | -104 | 1.257 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 239 | -49 | 1.205 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 91 | -19 | 1.213 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 130 | -124 | 1.952 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 852 | -181 | 1.213 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 351 | -70 | 1.200 |
| NH2CN | cyanamide | 5 | A' | 408 | 613 | 205 | 0.666 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 106 | -134 | 2.261 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 494 | -120 | 1.242 |
| C4H2 | Diacetylene | 8 | Πu | 630 | 487 | -143 | 1.293 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 772 | -212 | 1.275 |
| C2H3NO3 | Oxamic acid | 20 | A" | 315 | 254 | -61 | 1.240 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.276 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 671 | -144 | 1.214 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 63 | -99 | 2.579 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3453 | 853 | 0.753 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 133 | 72 | 0.457 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 12 | Au | 182 | 151 | -31 | 1.209 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 37 | B2u | 181 | 338 | 157 | 0.536 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 590 | -131 | 1.222 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 103 | -228 | 3.208 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 291 | 154 | 0.471 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 182 | -82 | 1.450 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 257 | -94 | 1.364 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 308 | -204 | 1.664 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 483 | -274 | 1.568 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 263 | -61 | 1.231 |
| C3H8O2S | (Methylsulphonyl)ethane | 29 | ?a | 491 | 403 | -88 | 1.220 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 212 | -45 | 1.213 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 186 | -41 | 1.220 |
| CH3ONO | Methyl nitrite | 9 | A' | 627 | 522 | -106 | 1.203 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 133 | -53 | 1.398 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 97 | -20 | 1.208 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 156 | -40 | 1.255 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 211 | 67 | 0.684 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 345 | -111 | 1.322 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 625 | -132 | 1.212 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 207 | 78 | 0.624 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 254 | -107 | 1.420 |
| CH3 | Methyl radical | 2 | A2" | 606 | 454 | -152 | 1.335 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 136 | -38 | 1.275 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 289 | -58 | 1.201 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 437 | -88 | 1.202 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 106 | -252 | 3.380 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 871 | -265 | 1.304 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 159 | -105 | 1.661 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 460 | -93 | 1.202 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 315 | -70 | 1.223 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 316 | -72 | 1.228 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 446 | -93 | 1.208 |
| HCCF | Fluoroacetylene | 5 | Π | 367 | 306 | -61 | 1.200 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3222 | -516 | 1.160 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 274 | -86 | 1.312 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 415 | -83 | 1.200 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 197 | -136 | 1.689 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 174 | -59 | 1.338 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 433 | -116 | 1.267 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 471 | -118 | 1.250 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 305 | -100 | 1.326 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1119 | -543 | 1.485 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 277 | -134 | 1.486 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 315 | -64 | 1.203 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 464 | -94 | 1.203 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 148 | -46 | 1.314 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 285 | -59 | 1.209 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 378 | -77 | 1.203 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 162 | -36 | 1.219 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 435 | -97 | 1.224 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 294 | -59 | 1.201 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 168 | -60 | 1.358 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 698 | 246 | 0.647 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 453 | -98 | 1.216 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 309 | -81 | 1.264 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 179 | -102 | 1.569 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 326 | -89 | 1.272 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 288 | -81 | 1.281 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 334 | -108 | 1.325 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 235 | -93 | 1.395 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 512 | -174 | 1.339 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 319 | -89 | 1.277 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 170 | -48 | 1.281 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 232 | -50 | 1.218 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 304 | -84 | 1.278 |
| BrOCl | BrOCl | 1 | A' | 676 | 560 | -116 | 1.206 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 370 | -96 | 1.259 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 358 | -103 | 1.286 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 477 | -165 | 1.345 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 244 | -126 | 1.519 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 386 | -79 | 1.205 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 78 | -22 | 1.279 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 173 | -92 | 1.535 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 138 | 75 | 0.457 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 435 | -100 | 1.230 |
| C3 | carbon trimer | 3 | Πu | 63 | 170 | 107 | 0.373 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 598 | 245 | 0.590 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 282 | -327 | 2.159 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 407 | 143 | 0.650 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 485 | -109 | 1.225 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1711 | -464 | 1.271 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 288 | -67 | 1.231 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 489 | -143 | 1.292 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 211 | -62 | 1.295 |
| BrOBr | Bromine oxide | 3 | B2 | 629 | 497 | -132 | 1.266 |
| GeH2 | germylene | 2 | A1 | 916 | 1693 | 777 | 0.541 |
| GeH2 | germylene | 1 | A1 | 1856 | 908 | -948 | 2.045 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 352 | -98 | 1.277 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 599 | 284 | 0.526 |