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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/6-311G**
Calculated values were scaled by 0.9961.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 181 | 68 | 0.625 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 152 | -107 | 1.707 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 71 | -22 | 1.310 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 326 | 126 | 0.613 |
| CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 556 | -116 | 1.209 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 269 | -57 | 1.213 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 196 | -66 | 1.336 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 955 | -240 | 1.252 |
| CHONH2 | formamide | 12 | A" | 289 | 194 | -95 | 1.490 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 135 | -31 | 1.233 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 299 | 159 | 0.468 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 50 | -18 | 1.367 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 523 | -109 | 1.209 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 61 | -14 | 1.220 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.649 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 434 | -120 | 1.276 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 87 | -43 | 1.493 |
| C5H12 | Pentane | 23 | A2 | 131 | 109 | -22 | 1.206 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 233 | -55 | 1.239 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 90 | -20 | 1.222 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 127 | -127 | 1.995 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 859 | -174 | 1.203 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 530 | -110 | 1.208 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 350 | -71 | 1.202 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 923 | -188 | 1.204 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 91 | -149 | 2.651 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 495 | -119 | 1.241 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 305 | 102 | 0.665 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 792 | -192 | 1.243 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 621 | -124 | 1.201 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.267 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 663 | -152 | 1.230 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 69 | -93 | 2.338 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3469 | 869 | 0.750 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 957 | -271 | 1.283 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 594 | -127 | 1.214 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 104 | -227 | 3.197 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 294 | 157 | 0.465 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 175 | -89 | 1.505 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 255 | -96 | 1.379 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 310 | -202 | 1.653 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 483 | -274 | 1.568 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 187 | -40 | 1.213 |
| CH3ONO | Methyl nitrite | 9 | A' | 627 | 480 | -148 | 1.308 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 117 | -69 | 1.589 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2893 | 1413 | 0.512 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1219 | 561 | 0.540 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2933 | 1424 | 0.514 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2821 | 1460 | 0.482 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 817 | -172 | 1.211 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 340 | -119 | 1.351 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 614 | -144 | 1.234 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 203 | 74 | 0.635 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 254 | -107 | 1.424 |
| CH3 | Methyl radical | 2 | A2" | 606 | 501 | -106 | 1.211 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 133 | -41 | 1.309 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 288 | -59 | 1.205 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 621 | -153 | 1.246 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 511 | -104 | 1.204 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 433 | -92 | 1.214 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 442 | 208 | 0.530 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 103 | -255 | 3.479 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 867 | -269 | 1.311 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 153 | -111 | 1.725 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 461 | -92 | 1.201 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 314 | -71 | 1.226 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 695 | -153 | 1.220 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 322 | -66 | 1.206 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 449 | -90 | 1.200 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3298 | -440 | 1.133 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 271 | -89 | 1.330 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 216 | -117 | 1.542 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 176 | -57 | 1.320 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 421 | -128 | 1.304 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 470 | -119 | 1.253 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 303 | -102 | 1.337 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 861 | -200 | 1.232 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 1072 | -243 | 1.227 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1085 | -576 | 1.531 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 269 | -142 | 1.531 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 679 | -153 | 1.225 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 146 | -48 | 1.329 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 279 | -65 | 1.234 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 370 | -85 | 1.230 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 235 | -49 | 1.210 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 466 | -94 | 1.202 |
| SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 711 | -153 | 1.216 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 416 | -116 | 1.279 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 276 | -77 | 1.277 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 176 | -52 | 1.298 |
| AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 610 | -124 | 1.203 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 676 | -147 | 1.217 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 454 | -97 | 1.215 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 321 | -69 | 1.213 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 246 | -57 | 1.230 |
| FNO3 | Fluorine nitrate | 6 | A' | 455 | 378 | -77 | 1.205 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 169 | -112 | 1.665 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 308 | -107 | 1.348 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 253 | -59 | 1.233 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 269 | -100 | 1.371 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 193 | -44 | 1.230 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 579 | -173 | 1.298 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 302 | -140 | 1.465 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 200 | -128 | 1.640 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 475 | -211 | 1.445 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 309 | -99 | 1.322 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 488 | -98 | 1.200 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 169 | -49 | 1.287 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 233 | -49 | 1.211 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 297 | -91 | 1.306 |
| ZnCN | Zinc monocyanide | 2 | Σ | 418 | 339 | -79 | 1.235 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 169 | -43 | 1.255 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 236 | -155 | 1.657 |
| BrOCl | BrOCl | 2 | A' | 560 | 463 | -97 | 1.209 |
| BrOCl | BrOCl | 1 | A' | 676 | 533 | -143 | 1.268 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 353 | -113 | 1.319 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 340 | -121 | 1.355 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 459 | -183 | 1.398 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 468 | -124 | 1.265 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 230 | -140 | 1.607 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 320 | -75 | 1.232 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 366 | -99 | 1.271 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 75 | -25 | 1.340 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 367 | -80 | 1.219 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 869 | -241 | 1.278 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 767 | -179 | 1.233 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 178 | -87 | 1.486 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 138 | 75 | 0.457 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 413 | -122 | 1.295 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 639 | 286 | 0.552 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 318 | -291 | 1.912 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 226 | -97 | 1.428 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 448 | -146 | 1.325 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1726 | -449 | 1.260 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 287 | -68 | 1.238 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 1115 | -493 | 1.442 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 206 | -67 | 1.325 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 475 | -102 | 1.214 |
| BrOBr | Bromine oxide | 3 | B2 | 629 | 469 | -160 | 1.341 |
| GeH2 | germylene | 2 | A1 | 916 | 1782 | 866 | 0.514 |
| GeH2 | germylene | 1 | A1 | 1856 | 913 | -943 | 2.033 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 234 | -52 | 1.221 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 336 | -114 | 1.341 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 584 | 269 | 0.540 |
| ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 352 | -93 | 1.265 |
| ZnCH2 | Zinc methylene | 3 | A1 | 514 | 405 | -108 | 1.267 |