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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
MP3/6-31G*
Calculated values were scaled by 0.9386.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 36 | -340 | 10.330 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 1010 | 596 | 0.410 |
| GeH2 | germylene | 1 | A1 | 1856 | 893 | -963 | 2.078 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 26 | -25 | 1.945 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 597 | 282 | 0.527 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 267 | -93 | 1.347 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 226 | -55 | 1.242 |
| C3 | carbon trimer | 3 | Πu | 63 | 93 | 30 | 0.682 |
| C6H10 | 2-Hexyne | 38 | A" | 392 | 261 | -131 | 1.500 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 236 | -125 | 1.529 |
| CN | Cyano radical | 1 | Σ | 2069 | 2516 | 447 | 0.822 |
| C2H | Ethynyl radical | 2 | Σ | 1841 | 2260 | 420 | 0.814 |
| CH2OH | Hydroxymethyl radical | 8 | A | 482 | 713 | 231 | 0.676 |
| NH2CN | cyanamide | 5 | A' | 408 | 643 | 235 | 0.635 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 769 | -215 | 1.280 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 594 | -151 | 1.255 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 334 | -178 | 1.535 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 43 | -94 | 3.190 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 830 | -203 | 1.244 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 346 | -75 | 1.216 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 216 | -46 | 1.214 |
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2715 | 915 | 0.663 |
| CH3CCH | propyne | 9 | E | 633 | 517 | -116 | 1.223 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 136 | -30 | 1.224 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 526 | -106 | 1.203 |
| C6H5NO2 | Nitrobenzene | 22 | B1 | 675 | 511 | -164 | 1.321 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 429 | -125 | 1.293 |
| C6H5Cl | chlorobenzene | 18 | B1 | 685 | 509 | -176 | 1.345 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 136 | -31 | 1.231 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 157 | -97 | 1.622 |
| C4H2 | Diacetylene | 7 | Πg | 482 | 294 | -188 | 1.638 |
| C4H2 | Diacetylene | 8 | Πu | 630 | 487 | -143 | 1.293 |
| C6H10 | 2-Hexyne | 24 | A' | 272 | 216 | -56 | 1.262 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 158 | -38 | 1.240 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 171 | -129 | 1.757 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 434 | -94 | 1.217 |
| C2H | Ethynyl radical | 3 | Π | 372 | 734 | 362 | 0.507 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 859 | -277 | 1.323 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 118 | -146 | 2.235 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3312 | -426 | 1.129 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 202 | -131 | 1.650 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 466 | 265 | 0.432 |
| C6H5F | Fluorobenzene | 18 | B1 | 685 | 521 | -164 | 1.316 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 40 | -122 | 4.049 |
| C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 516 | -176 | 1.342 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.478 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 261 | -90 | 1.343 |
| C2H2 | Acetylene | 4 | Πg | 612 | 409 | -203 | 1.496 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 57 | -18 | 1.312 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 80 | -30 | 1.382 |
| C10H8 | naphthalene | 27 | B2g | 770 | 422 | -348 | 1.825 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 86 | -23 | 1.269 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 170 | -63 | 1.372 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 80 | -132 | 2.637 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 278 | -92 | 1.331 |
| NO | Nitric oxide | 1 | Σ | 1904 | 2971 | 1067 | 0.641 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 487 | -145 | 1.298 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 756 | -223 | 1.295 |
| FO2 | Dioxygen monofluoride | 2 | A' | 579 | 74 | -505 | 7.828 |
| GeH2 | germylene | 2 | A1 | 916 | 1740 | 824 | 0.526 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 106 | -82 | 1.780 |
| C5H12 | Pentane | 23 | A2 | 131 | 103 | -28 | 1.276 |
| C6H10 | 2-Hexyne | 25 | A' | 115 | 90 | -25 | 1.281 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 140 | -30 | 1.214 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 188 | 59 | 0.685 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 86 | -272 | 4.172 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 122 | -118 | 1.974 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3442 | 842 | 0.755 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 263 | -65 | 1.246 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 642 | -173 | 1.269 |
| CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 218 | -153 | 1.703 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 82 | -20 | 1.243 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 161 | -103 | 1.635 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 493 | -264 | 1.537 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 167 | 54 | 0.676 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 325 | 125 | 0.616 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 940 | -255 | 1.272 |
| HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3518 | 468 | 0.867 |
| C10H8 | naphthalene | 28 | B2g | 461 | 310 | -151 | 1.486 |
| C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 185 | -56 | 1.304 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 2111 | 450 | 0.787 |
| O3 | Ozone | 3 | B2 | 1042 | 1694 | 652 | 0.615 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 130 | 67 | 0.484 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1756 | -419 | 1.239 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 2725 | 1492 | 0.453 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 2379 | 1179 | 0.504 |
| C2H3NO3 | Oxamic acid | 20 | A" | 315 | 239 | -76 | 1.319 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 579 | -142 | 1.246 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 91 | -240 | 3.644 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 92 | -25 | 1.276 |
| CH3 | Methyl radical | 2 | A2" | 606 | 395 | -212 | 1.536 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 416 | 182 | 0.562 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 520 | -120 | 1.230 |
| C6H6 | Benzene | 8 | B2g | 703 | 515 | -188 | 1.366 |
| CH3CCH | propyne | 10 | E | 328 | 254 | -74 | 1.290 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 321 | 181 | 0.437 |
| C10H8 | naphthalene | 12 | Au | 581 | 483 | -98 | 1.202 |
| C6H5CN | phenyl cyanide | 19 | B1 | 688 | 546 | -142 | 1.261 |