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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
PBEPBE/6-31G*
Calculated values were scaled by 0.9857.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 178 | 65 | 0.635 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 155 | -104 | 1.675 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 61 | -32 | 1.528 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 345 | 145 | 0.579 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 32 | -45 | 2.430 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 260 | -66 | 1.252 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 207 | -55 | 1.264 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | A2 | 214 | 306 | 92 | 0.699 |
| C2H2 | Acetylene | 4 | Πg | 612 | 445 | -167 | 1.375 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 952 | -243 | 1.255 |
| CHONH2 | formamide | 12 | A" | 289 | 74 | -215 | 3.913 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 127 | -39 | 1.306 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 313 | 173 | 0.448 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 43 | -25 | 1.587 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 523 | -109 | 1.208 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 62 | -13 | 1.204 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 313 | -65 | 1.206 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.645 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 431 | -124 | 1.287 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 108 | -22 | 1.208 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 138 | -29 | 1.214 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 19 | -118 | 7.322 |
| C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 414 | -94 | 1.228 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 140 | -114 | 1.818 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 845 | -188 | 1.223 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 522 | -118 | 1.227 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 341 | -80 | 1.234 |
| NH2CN | cyanamide | 5 | A' | 408 | 589 | 181 | 0.692 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 911 | -200 | 1.220 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 98 | -142 | 2.438 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 497 | -117 | 1.235 |
| C4H2 | Diacetylene | 8 | Πu | 630 | 504 | -126 | 1.250 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 311 | 108 | 0.652 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 775 | -209 | 1.269 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 254 | -74 | 1.289 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 676 | -139 | 1.205 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 68 | -94 | 2.372 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3455 | 855 | 0.752 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 1012 | -216 | 1.213 |
| C3H6O | Oxetane | 12 | A2 | 986 | 814 | -172 | 1.212 |
| C3H6O | Oxetane | 18 | B1 | 90 | 23 | -67 | 3.856 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 123 | 62 | 0.495 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 586 | -135 | 1.230 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 101 | -230 | 3.284 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 85 | -17 | 1.205 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.477 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 186 | -78 | 1.421 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 254 | -97 | 1.382 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 322 | -190 | 1.590 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 496 | -261 | 1.526 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 185 | -42 | 1.228 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 142 | -44 | 1.312 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2887 | 1407 | 0.513 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2906 | 1397 | 0.519 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2852 | 1491 | 0.477 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1211 | 553 | 0.543 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 140 | -30 | 1.215 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 160 | -36 | 1.223 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 211 | -46 | 1.219 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 206 | 77 | 0.626 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 253 | -108 | 1.425 |
| CH3 | Methyl radical | 2 | A2" | 606 | 459 | -147 | 1.320 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 446 | 212 | 0.525 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 105 | -253 | 3.421 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 872 | -264 | 1.303 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 158 | -106 | 1.669 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 320 | -65 | 1.202 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 320 | -68 | 1.211 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3301 | -437 | 1.133 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 273 | -87 | 1.320 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 202 | -131 | 1.652 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 176 | -57 | 1.325 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 455 | -94 | 1.206 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 490 | -99 | 1.202 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 320 | -85 | 1.267 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1131 | -531 | 1.470 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 268 | -143 | 1.531 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 158 | -36 | 1.229 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 171 | -57 | 1.336 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 675 | 223 | 0.670 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 317 | -73 | 1.232 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 188 | -93 | 1.492 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 340 | -75 | 1.220 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 304 | -65 | 1.214 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 355 | -87 | 1.245 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 258 | -70 | 1.272 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 551 | -135 | 1.245 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 180 | -38 | 1.210 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 513 | -129 | 1.252 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 259 | -111 | 1.427 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 82 | -18 | 1.226 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 189 | -76 | 1.404 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 140 | 77 | 0.449 |
| C3 | carbon trimer | 3 | Πu | 63 | 110 | 46 | 0.579 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 601 | 248 | 0.587 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 294 | -315 | 2.072 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 209 | -114 | 1.548 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 410 | 146 | 0.645 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1730 | -445 | 1.257 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 294 | -61 | 1.206 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 482 | -150 | 1.312 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 222 | -52 | 1.233 |
| B2H6 | Diborane | 14 | B2u | 368 | 298 | -70 | 1.234 |
| BrOBr | Bromine oxide | 3 | B2 | 629 | 523 | -106 | 1.203 |
| GeH2 | germylene | 2 | A1 | 916 | 1715 | 799 | 0.534 |
| GeH2 | germylene | 1 | A1 | 1856 | 901 | -955 | 2.060 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 103 | 52 | 0.498 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 599 | 284 | 0.526 |