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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
BLYP/6-31G**
Calculated values were scaled by 0.9923.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3CONH2 | Acetamide | 20 | A | 259 | 136 | -122 | 1.897 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 67 | -26 | 1.389 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 332 | 132 | 0.602 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 41 | -36 | 1.863 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 275 | -58 | 1.209 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 259 | -67 | 1.260 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 203 | -59 | 1.289 |
| C2H2 | Acetylene | 4 | Πg | 612 | 457 | -155 | 1.338 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 953 | -242 | 1.254 |
| CHONH2 | formamide | 12 | A" | 289 | 88 | -201 | 3.288 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 128 | -38 | 1.296 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 301 | 161 | 0.466 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 104 | -32 | 1.310 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 18 | -92 | 6.080 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.665 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 432 | -123 | 1.284 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 98 | -32 | 1.324 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 21 | -116 | 6.479 |
| C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 404 | -104 | 1.256 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 91 | -19 | 1.211 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 856 | -177 | 1.207 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 506 | -134 | 1.264 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 920 | -191 | 1.207 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 97 | -143 | 2.485 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 495 | -119 | 1.241 |
| C4H2 | Diacetylene | 8 | Πu | 630 | 522 | -108 | 1.207 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 306 | 103 | 0.663 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 971 | -257 | 1.265 |
| C3H6O | Oxetane | 12 | A2 | 986 | 818 | -168 | 1.206 |
| C3H6O | Oxetane | 18 | B1 | 90 | 64 | -26 | 1.402 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 134 | 73 | 0.456 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 591 | -130 | 1.220 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 102 | -229 | 3.232 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 183 | -81 | 1.446 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 257 | -94 | 1.364 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 308 | -204 | 1.663 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 483 | -274 | 1.568 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 185 | -42 | 1.225 |
| CH3ONO | Methyl nitrite | 9 | A' | 627 | 521 | -107 | 1.205 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 129 | -57 | 1.441 |
| C4H6O | Cyclobutanone | 12 | A2 | 1163 | 913 | -250 | 1.273 |
| C4H6O | Cyclobutanone | 20 | B1 | 63 | 3 | -60 | 24.400 |
| C4H6O | Cyclobutanone | 13 | A2 | 909 | 601 | -308 | 1.513 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 156 | -40 | 1.255 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 626 | -132 | 1.211 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 206 | 77 | 0.626 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 254 | -107 | 1.420 |
| CH3 | Methyl radical | 2 | A2" | 606 | 457 | -149 | 1.327 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 136 | -38 | 1.276 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 289 | -58 | 1.201 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 437 | -88 | 1.201 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 106 | -252 | 3.363 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 869 | -267 | 1.307 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 159 | -105 | 1.662 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 460 | -93 | 1.202 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 315 | -70 | 1.222 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 316 | -72 | 1.228 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 447 | -92 | 1.207 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 275 | -85 | 1.308 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 197 | -136 | 1.688 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 433 | -116 | 1.267 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 472 | -117 | 1.249 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 306 | -99 | 1.324 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 312 | -66 | 1.212 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 148 | -46 | 1.314 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 285 | -59 | 1.208 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 378 | -77 | 1.202 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 162 | -36 | 1.219 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 690 | 238 | 0.656 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 453 | -98 | 1.215 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 310 | -80 | 1.257 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 179 | -102 | 1.569 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 326 | -89 | 1.271 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 288 | -81 | 1.280 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 334 | -108 | 1.325 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 235 | -93 | 1.394 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 512 | -174 | 1.339 |
| BrOCl | BrOCl | 1 | A' | 676 | 561 | -115 | 1.206 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 370 | -96 | 1.258 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 358 | -103 | 1.286 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 478 | -164 | 1.344 |
| 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 | 1.278 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 138 | 75 | 0.457 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 435 | -100 | 1.229 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 598 | 245 | 0.590 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 281 | -328 | 2.167 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 407 | 143 | 0.649 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 485 | -109 | 1.225 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1724 | -451 | 1.262 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 471 | -162 | 1.344 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 211 | -62 | 1.294 |
| BrOBr | Bromine oxide | 3 | B2 | 629 | 497 | -132 | 1.266 |
| GeH2 | germylene | 2 | A1 | 916 | 1904 | 988 | 0.481 |
| GeH2 | germylene | 1 | A1 | 1856 | 918 | -938 | 2.022 |
| HNB | hydrogen nitrogen boron | 3 | Π | 433 | 351 | -82 | 1.233 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 602 | 287 | 0.524 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 43 | -25 | 1.595 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 521 | -111 | 1.213 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 239 | -49 | 1.203 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 350 | -71 | 1.201 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 770 | -214 | 1.278 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 319 | -89 | 1.277 |
| C3 | carbon trimer | 3 | Πu | 63 | 170 | 107 | 0.372 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 130 | -124 | 1.953 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 155 | -38 | 1.248 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.441 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 211 | -46 | 1.218 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3308 | -430 | 1.130 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 435 | -97 | 1.224 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 173 | -92 | 1.534 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3464 | 864 | 0.751 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 258 | -70 | 1.271 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 665 | -150 | 1.225 |
| C3H8O2S | (Methylsulphonyl)ethane | 29 | ?a | 491 | 404 | -87 | 1.217 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 823 | -166 | 1.202 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 174 | -59 | 1.337 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 277 | -134 | 1.486 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 294 | -59 | 1.200 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 170 | -48 | 1.279 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 232 | -50 | 1.217 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 303 | -85 | 1.279 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 353 | -97 | 1.276 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 179 | 66 | 0.631 |
| CH3NO2 | Methane, nitro- | 11 | A" | 1583 | 3082 | 1499 | 0.514 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1119 | -542 | 1.485 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 168 | -60 | 1.357 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 289 | -66 | 1.230 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 263 | -61 | 1.230 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 97 | -20 | 1.211 |