|
|
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
MP2FC/6-31G(2df,p)
Calculated values were scaled by 0.9445.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| ClOO | chloroperoxy radical | 2 | A' | 414 | 1069 | 656 | 0.387 |
| NCO | isocyanato radical | 1 | Σ | 1921 | 2349 | 428 | 0.818 |
| GeH2 | germylene | 1 | A1 | 1856 | 936 | -920 | 1.983 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 322 | 271 | 0.159 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 456 | 171 | 0.626 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 581 | 266 | 0.542 |
| CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1028 | 325 | 0.684 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 279 | -81 | 1.290 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1416 | -490 | 1.346 |
| C3 | carbon trimer | 3 | Πu | 63 | 211 | 148 | 0.301 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 617 | 264 | 0.572 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 401 | 137 | 0.659 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 169 | -74 | 1.434 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 246 | -115 | 1.466 |
| CN | Cyano radical | 1 | Σ | 2069 | 2729 | 660 | 0.758 |
| C2H | Ethynyl radical | 2 | Σ | 1841 | 2386 | 545 | 0.771 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 797 | -187 | 1.234 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 616 | -129 | 1.210 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 342 | -170 | 1.499 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 186 | -41 | 1.221 |
| C6H10 | 2-Hexyne | 38 | A" | 392 | 314 | -78 | 1.248 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 40 | -97 | 3.443 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 848 | -185 | 1.218 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 350 | -71 | 1.204 |
| CH2NN | diazomethane | 6 | B1 | 406 | 110 | -296 | 3.683 |
| NH2CN | cyanamide | 5 | A' | 408 | 643 | 235 | 0.634 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 62 | -15 | 1.247 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 209 | -53 | 1.255 |
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2729 | 929 | 0.660 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 518 | -114 | 1.219 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 3456 | 1838 | 0.468 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 191 | -74 | 1.387 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 371 | -238 | 1.641 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 479 | 278 | 0.420 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.481 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 258 | -93 | 1.358 |
| CO+ | carbon monoxide cation | 1 | Σ | 2214 | 2703 | 489 | 0.819 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2897 | 1536 | 0.470 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1205 | 547 | 0.546 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 213 | -87 | 1.408 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 427 | -101 | 1.236 |
| C2H | Ethynyl radical | 3 | Π | 372 | 821 | 449 | 0.453 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 853 | -283 | 1.332 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 140 | -124 | 1.886 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 423 | -131 | 1.311 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 136 | -31 | 1.231 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 175 | -79 | 1.454 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 159 | -34 | 1.214 |
| C4H2 | Diacetylene | 7 | Πg | 482 | 390 | -92 | 1.235 |
| C4H2 | Diacetylene | 8 | Πu | 630 | 513 | -117 | 1.227 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.438 |
| C2H2 | Acetylene | 4 | Πg | 612 | 476 | -136 | 1.285 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 62 | -48 | 1.781 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 86 | -23 | 1.262 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 181 | -52 | 1.286 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 115 | -97 | 1.841 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 286 | -84 | 1.293 |
| NO | Nitric oxide | 1 | Σ | 1904 | 3260 | 1356 | 0.584 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 386 | -246 | 1.639 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 708 | -272 | 1.384 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3453 | 853 | 0.753 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.278 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 656 | -159 | 1.242 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 83 | -19 | 1.232 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 179 | -85 | 1.475 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 513 | -244 | 1.476 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2917 | 1408 | 0.517 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 204 | -66 | 1.323 |
| C6H10 | 2-Hexyne | 25 | A' | 115 | 91 | -24 | 1.264 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 136 | -34 | 1.251 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 201 | 72 | 0.641 |
| C2H+ | Ethynyl cation | 3 | Π | 550 | 804 | 254 | 0.684 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 96 | -262 | 3.729 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 163 | 50 | 0.692 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 317 | 117 | 0.631 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 936 | -259 | 1.277 |
| HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3591 | 541 | 0.849 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.741 |
| C5H12 | Pentane | 23 | A2 | 131 | 104 | -27 | 1.256 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 501 | -113 | 1.225 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 118 | -122 | 2.027 |
| CaF2 | Calcium difluoride | 2 | A1 | 120 | 87 | -33 | 1.377 |
| O3 | Ozone | 3 | B2 | 1042 | 2090 | 1048 | 0.499 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 169 | 106 | 0.374 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1129 | -231 | 1.205 |
| PN | Phosphorus mononitride | 1 | Σ | 1337 | 1113 | -224 | 1.202 |
| C5H8 | 1,4-Pentadiene | 15 | A | 421 | 349 | -72 | 1.205 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 587 | -134 | 1.227 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 97 | -234 | 3.418 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 95 | -22 | 1.233 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2911 | 1431 | 0.508 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 572 | -120 | 1.209 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 85 | -28 | 1.323 |
| CH3 | Methyl radical | 2 | A2" | 606 | 384 | -222 | 1.579 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 339 | 199 | 0.414 |
| CH3COCH2CH3 | 2-Butanone | 33 | A" | 87 | 38 | -49 | 2.265 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 312 | -65 | 1.208 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 914 | -197 | 1.216 |