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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/aug-cc-pVDZ
Calculated values were scaled by 0.9939.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 182 | 69 | 0.620 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 210 | -49 | 1.234 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 47 | -46 | 1.960 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 305 | 105 | 0.657 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 259 | -67 | 1.258 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 183 | -79 | 1.432 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 315 | -81 | 1.259 |
| C2H2 | Acetylene | 4 | Πg | 612 | 495 | -117 | 1.237 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 937 | -258 | 1.276 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 227 | -49 | 1.218 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 125 | -41 | 1.324 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 318 | 178 | 0.440 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 526 | -106 | 1.201 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.715 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 431 | -124 | 1.287 |
| C2H2O2 | Ethanedial | 7 | Au | 127 | 106 | -21 | 1.201 |
| C5H12 | Pentane | 23 | A2 | 131 | 108 | -23 | 1.216 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 136 | -31 | 1.229 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 238 | -48 | 1.203 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 31 | -106 | 4.358 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 95 | 30 | 0.682 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 132 | -122 | 1.923 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 848 | -185 | 1.218 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 344 | -77 | 1.225 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 306 | 103 | 0.664 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 792 | -192 | 1.243 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 254 | -74 | 1.291 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 662 | -153 | 1.231 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 69 | -93 | 2.353 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3465 | 865 | 0.750 |
| CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 258 | -113 | 1.437 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 12 | -49 | 5.040 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 587 | -134 | 1.229 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 100 | -231 | 3.324 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 85 | -17 | 1.201 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.476 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 189 | -75 | 1.399 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 254 | -97 | 1.380 |
| C6H10 | 1,5-Hexadiene | 20 | Au | 649 | 540 | -109 | 1.201 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 329 | -183 | 1.558 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 497 | -260 | 1.524 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 184 | -43 | 1.233 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 151 | -35 | 1.231 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 97 | -20 | 1.200 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2917 | 1437 | 0.507 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2946 | 1437 | 0.512 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2840 | 1479 | 0.479 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1208 | 550 | 0.545 |
| C6H10 | 2-Hexyne | 25 | A' | 115 | 94 | -21 | 1.228 |
| C6H10 | 2-Hexyne | 38 | A" | 392 | 276 | -116 | 1.420 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 806 | -183 | 1.228 |
| C4N2 | 2-Butynedinitrile | 7 | Πg | 263 | 181 | -82 | 1.451 |
| SiF2 | Silicon difluoride | 2 | A1 | 345 | 286 | -59 | 1.207 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 228 | -51 | 1.222 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 170 | -73 | 1.432 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 86 | -27 | 1.317 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 209 | 80 | 0.617 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 258 | -103 | 1.400 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 432 | -93 | 1.216 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 395 | 161 | 0.592 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 107 | -251 | 3.340 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 871 | -265 | 1.304 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 179 | -85 | 1.473 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 448 | -96 | 1.214 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 438 | -115 | 1.261 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 302 | -83 | 1.274 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 303 | -85 | 1.282 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 440 | -99 | 1.225 |
| H2CCCCH2 | Butatriene | 16 | B3g | 330 | 14 | -316 | 23.495 |
| H2CCCCH2 | Butatriene | 10 | B2g | 544 | 404 | -140 | 1.347 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 376 | -114 | 1.302 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 261 | -99 | 1.378 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 214 | -119 | 1.556 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 434 | -115 | 1.264 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 464 | -125 | 1.268 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 304 | -101 | 1.333 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 428 | -92 | 1.215 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 306 | -73 | 1.239 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 464 | -94 | 1.202 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 452 | -96 | 1.212 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 415 | -91 | 1.218 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 282 | -62 | 1.220 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 397 | -90 | 1.227 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 217 | -51 | 1.233 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 662 | 210 | 0.683 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 444 | -107 | 1.240 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 425 | -93 | 1.218 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 302 | -88 | 1.292 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 457 | -105 | 1.229 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 186 | -95 | 1.513 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 336 | -79 | 1.233 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 294 | -75 | 1.257 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 340 | -102 | 1.298 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 238 | -90 | 1.377 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 339 | -69 | 1.202 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 177 | -41 | 1.235 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 231 | -51 | 1.220 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 321 | -67 | 1.210 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 267 | -103 | 1.385 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 76 | -24 | 1.317 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 185 | -80 | 1.434 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 271 | -65 | 1.242 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 391 | -91 | 1.234 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 292 | 91 | 0.689 |
| B2H6 | Diborane | 14 | B2u | 368 | 298 | -70 | 1.234 |
| GeH2 | germylene | 2 | A1 | 916 | 1797 | 881 | 0.510 |
| GeH2 | germylene | 1 | A1 | 1856 | 899 | -957 | 2.064 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 104 | 53 | 0.493 |