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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
QCISD/3-21G*
Calculated values were scaled by 0.9611.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 91 | -19 | 1.205 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 8 | -129 | 16.782 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 115 | -139 | 2.201 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 795 | -189 | 1.237 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 601 | -144 | 1.239 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 106 | -56 | 1.526 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -95 | -229 | -1.414 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 295 | 158 | 0.465 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 332 | -180 | 1.541 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 224 | 80 | 0.644 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 335 | -121 | 1.362 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 110 | -61 | 1.548 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 591 | -167 | 1.282 |
| H2CCCCH2 | Butatriene | 16 | B3g | 330 | 259 | -71 | 1.274 |
| CH3CO | Acetyl radical | 3 | A' | 1875 | 1493 | -382 | 1.256 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2496 | -1243 | 1.498 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3097 | -641 | 1.207 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2625 | -488 | 1.186 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1210 | -696 | 1.575 |
| HNO2 | Nitrous acid | 2 | A' | 1700 | 1350 | -350 | 1.259 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 661 | 209 | 0.684 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 53 | -59 | 2.115 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 794 | -533 | 1.671 |
| NH2- | amino anion | 1 | A1 | 3122 | 2478 | -644 | 1.260 |
| H3O+ | hydronium | 2 | A1 | 954 | 272 | -682 | 3.505 |
| ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1262 | -474 | 1.376 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 576 | -135 | 1.235 |
| N2H2 | trans-diazine | 3 | Ag | 1529 | 1241 | -288 | 1.233 |
| OBrO | OBrO | 2 | A1 | 312 | 251 | -61 | 1.243 |
| GeH2 | germylene | 1 | A1 | 1856 | 887 | -969 | 2.093 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 605 | 290 | 0.521 |
| BrONO | Bromine nitrite | 1 | A' | 1723 | 1322 | -402 | 1.304 |
| H2CCCCH2 | Butatriene | 10 | B2g | 544 | 297 | -247 | 1.830 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 171 | -62 | 1.359 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -1498 | -1909 | -0.274 |
| HN3 | hydrogen azide | 6 | A" | 607 | 491 | -116 | 1.236 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 605 | -223 | 1.368 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1459 | -483 | 1.331 |
| ClONO2 | Chlorine nitrate | 2 | A' | 1293 | 1036 | -256 | 1.247 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 97 | -27 | 1.275 |
| OBrO | OBrO | 1 | A1 | 799 | 651 | -149 | 1.229 |
| GeH2 | germylene | 2 | A1 | 916 | 1815 | 899 | 0.505 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 954 | -241 | 1.253 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 540 | -116 | 1.215 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 72 | 24 | 0.670 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 97 | -143 | 2.487 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3363 | 763 | 0.773 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 258 | -70 | 1.272 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 628 | -187 | 1.298 |
| HCNO | fulminic acid | 3 | Σ | 1254 | 922 | -332 | 1.360 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 78 | -24 | 1.306 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 501 | -256 | 1.512 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 594 | -183 | 1.308 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 326 | 186 | 0.430 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 101 | -35 | 1.352 |
| HCNO | fulminic acid | 5 | Π | 224 | 454 | 230 | 0.493 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 581 | -140 | 1.241 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 80 | -251 | 4.121 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 80 | -28 | 1.351 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 457 | -1205 | 3.637 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 921 | -229 | 1.249 |
| ClF+ | clorine monofluoride cation | 1 | Σ | 870 | 656 | -214 | 1.326 |
| NO- | nitric oxide anion | 1 | Σ | 1363 | 1002 | -361 | 1.361 |
| NO+ | nitric oxide cation | 1 | Σ | 2377 | 1949 | -428 | 1.220 |
| NH2- | amino anion | 3 | B2 | 3190 | 2513 | -677 | 1.270 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1792 | -383 | 1.214 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2564 | -434 | 1.169 |