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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 0.9863.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 178 | 65 | 0.634 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 75 | -183 | 3.428 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 63 | -30 | 1.477 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 335 | 135 | 0.596 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 261 | -65 | 1.248 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 208 | -54 | 1.263 |
| C2H2 | Acetylene | 4 | Πg | 612 | 480 | -132 | 1.275 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 946 | -249 | 1.264 |
| CHONH2 | formamide | 12 | A" | 289 | 152 | -137 | 1.905 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 126 | -40 | 1.314 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 313 | 173 | 0.447 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 43 | -25 | 1.586 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 522 | -110 | 1.210 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 61 | -14 | 1.232 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 312 | -66 | 1.211 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.654 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 431 | -123 | 1.285 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 97 | -33 | 1.336 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 137 | -30 | 1.217 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 27 | -110 | 5.071 |
| C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 414 | -94 | 1.227 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 140 | -114 | 1.818 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 849 | -184 | 1.217 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 155 | -38 | 1.245 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 340 | -81 | 1.236 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 899 | -212 | 1.236 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 87 | -153 | 2.751 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 497 | -117 | 1.235 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 312 | 109 | 0.652 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 774 | -210 | 1.272 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.283 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 670 | -145 | 1.216 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 71 | -91 | 2.286 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 123 | 62 | 0.495 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 587 | -134 | 1.229 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 100 | -231 | 3.312 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 84 | -18 | 1.214 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.479 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 187 | -77 | 1.413 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 254 | -97 | 1.382 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 322 | -190 | 1.589 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 496 | -261 | 1.525 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 185 | -42 | 1.228 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 136 | -50 | 1.365 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2885 | 1405 | 0.513 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2903 | 1394 | 0.520 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2846 | 1485 | 0.478 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1205 | 547 | 0.546 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 817 | -172 | 1.211 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 140 | -30 | 1.213 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 160 | -35 | 1.222 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 205 | -51 | 1.250 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 206 | 77 | 0.627 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 253 | -108 | 1.425 |
| CH3 | Methyl radical | 2 | A2" | 606 | 462 | -144 | 1.311 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 436 | 202 | 0.536 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 105 | -253 | 3.421 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 870 | -266 | 1.306 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 157 | -107 | 1.676 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 321 | -64 | 1.201 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 321 | -67 | 1.210 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 274 | -86 | 1.314 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 202 | -131 | 1.651 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 176 | -57 | 1.324 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 456 | -93 | 1.205 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 490 | -99 | 1.201 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 320 | -85 | 1.266 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1131 | -530 | 1.469 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 269 | -142 | 1.530 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 158 | -36 | 1.228 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 171 | -57 | 1.335 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 665 | 213 | 0.680 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 188 | -93 | 1.491 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 340 | -75 | 1.219 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 304 | -65 | 1.213 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 355 | -87 | 1.244 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 258 | -70 | 1.271 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 551 | -135 | 1.244 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 180 | -38 | 1.209 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 513 | -129 | 1.251 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 259 | -111 | 1.426 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 82 | -18 | 1.226 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 189 | -76 | 1.403 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 140 | 77 | 0.449 |
| C3 | carbon trimer | 3 | Πu | 63 | 110 | 46 | 0.578 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 601 | 248 | 0.587 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 293 | -316 | 2.079 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 209 | -114 | 1.547 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 411 | 146 | 0.644 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1741 | -434 | 1.249 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 295 | -60 | 1.205 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 464 | -169 | 1.364 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 222 | -51 | 1.232 |
| B2H6 | Diborane | 14 | B2u | 368 | 304 | -64 | 1.211 |
| BrOBr | Bromine oxide | 3 | B2 | 629 | 523 | -106 | 1.202 |
| GeH2 | germylene | 2 | A1 | 916 | 1927 | 1011 | 0.475 |
| GeH2 | germylene | 1 | A1 | 1856 | 908 | -948 | 2.044 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 103 | 52 | 0.497 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 601 | 286 | 0.524 |