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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
CISD/3-21G
Calculated values were scaled by 0.939.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CHONH2 | formamide | 12 | A" | 289 | 427 | 139 | 0.676 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 479 | -98 | 1.205 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 52 | -85 | 2.618 |
| COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 416 | -85 | 1.205 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 604 | -141 | 1.234 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 105 | -57 | 1.540 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -83 | -217 | -1.607 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 299 | 162 | 0.458 |
| CH2FCl | fluorochloromethane | 6 | A' | 385 | 312 | -73 | 1.234 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 326 | -186 | 1.572 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 189 | -51 | 1.271 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 221 | -53 | 1.243 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | -91 | -287 | -2.137 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 224 | 80 | 0.643 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 346 | -110 | 1.318 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 111 | -60 | 1.537 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 263 | -73 | 1.277 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 549 | -209 | 1.381 |
| COHCl | Formyl chloride | 5 | A' | 457 | 363 | -94 | 1.259 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 1022 | -247 | 1.241 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 418 | -126 | 1.302 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 291 | -94 | 1.323 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 410 | -143 | 1.350 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2482 | -1256 | 1.506 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2578 | -535 | 1.207 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 834 | -341 | 1.409 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 372 | -97 | 1.260 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 579 | 261 | 0.549 |
| HCl+ | hydrogen chloride cation | 1 | Σ | 2674 | 2134 | -540 | 1.253 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 367 | -125 | 1.341 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 117 | -77 | 1.652 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1341 | -565 | 1.421 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 219 | -62 | 1.280 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 197 | -40 | 1.204 |
| HBr+ | hydrogen bromide cation | 1 | Σ | 2442 | 1899 | -543 | 1.286 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 130 | -30 | 1.230 |
| N2O3 | Dinitrogen trioxide | 1 | A' | 1832 | 1496 | -336 | 1.224 |
| N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 362 | 121 | 0.666 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 138 | -70 | 1.509 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 404 | -131 | 1.324 |
| NaK | Sodium Potassium | 1 | Σ | 124 | 101 | -23 | 1.229 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 90 | -22 | 1.243 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 596 | 243 | 0.592 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 405 | -204 | 1.504 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 97 | -168 | 2.731 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 649 | -196 | 1.301 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | -463 | -1057 | -1.284 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 437 | -144 | 1.328 |
| NH2- | amino anion | 1 | A1 | 3122 | 2470 | -652 | 1.264 |
| PH- | phosphorus monohydride anion | 1 | Σ | 2230 | 1826 | -404 | 1.221 |
| AlH+ | aluminum monohydride cation | 1 | Σ | 1620 | 1288 | -332 | 1.258 |
| H3O+ | hydronium | 2 | A1 | 954 | 301 | -654 | 3.175 |
| CaH | Calcium monohydride | 1 | Σ | 1298 | 1019 | -279 | 1.274 |
| ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1406 | -331 | 1.235 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 289 | -79 | 1.273 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 626 | -136 | 1.217 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 473 | -109 | 1.230 |
| OBrO | OBrO | 3 | B2 | 849 | 706 | -142 | 1.202 |
| NCO | isocyanato radical | 1 | Σ | 1921 | 1590 | -331 | 1.208 |
| GeH2 | germylene | 1 | A1 | 1856 | 834 | -1022 | 2.224 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 601 | 286 | 0.524 |
| BrONO | Bromine nitrite | 1 | A' | 1723 | 1417 | -307 | 1.217 |
| CCl2 | dichloromethylene | 1 | A1 | 730 | 568 | -162 | 1.285 |
| COHCl | Formyl chloride | 4 | A' | 739 | 593 | -146 | 1.245 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 286 | -102 | 1.355 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 374 | -165 | 1.442 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1150 | -352 | 1.306 |
| DCl | Hydrochloric acid-d | 1 | Σ | 2145 | 1751 | -395 | 1.225 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 245 | -99 | 1.406 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 361 | -94 | 1.260 |
| HN3 | hydrogen azide | 6 | A" | 607 | 502 | -105 | 1.209 |
| HI | Hydrogen iodide | 1 | Σ | 2309 | 1919 | -390 | 1.203 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 597 | -231 | 1.387 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 190 | -91 | 1.482 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 560 | -120 | 1.213 |
| D2S | Hydrogen sulfide-d2 | 3 | B2 | 1999 | 1643 | -356 | 1.217 |
| DO | Hydroxyl-d | 1 | Σ | 2720 | 2226 | -494 | 1.222 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 390 | -92 | 1.236 |
| HSe | Selenium monohydride | 1 | Σ | 2400 | 1954 | -446 | 1.228 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 46 | -587 | 13.790 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 94 | -30 | 1.314 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 370 | -100 | 1.271 |
| OBrO | OBrO | 1 | A1 | 799 | 644 | -155 | 1.241 |
| GeH2 | germylene | 2 | A1 | 916 | 1671 | 755 | 0.548 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 73 | 25 | 0.662 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 100 | -140 | 2.401 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3443 | 843 | 0.755 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 264 | -64 | 1.243 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 642 | -173 | 1.270 |
| HCNO | fulminic acid | 3 | Σ | 1254 | 937 | -317 | 1.338 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 80 | -22 | 1.268 |
| CH2FCl | fluorochloromethane | 5 | A' | 760 | 613 | -147 | 1.239 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 483 | -274 | 1.568 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 407 | -102 | 1.249 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 433 | -122 | 1.282 |
| KH | Potassium hydride | 1 | Σ | 984 | 788 | -196 | 1.249 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 198 | -86 | 1.432 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 928 | -222 | 1.240 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 134 | -94 | 1.701 |
| KF | Potassium Fluoride | 1 | Σ | 428 | 348 | -80 | 1.229 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 151 | 88 | 0.418 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 395 | -130 | 1.329 |
| LiK | Lithium Potassium | 1 | Σ | 207 | 172 | -35 | 1.200 |
| NH2- | amino anion | 3 | B2 | 3190 | 2498 | -693 | 1.277 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1574 | -601 | 1.382 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 292 | -63 | 1.214 |
| CaF | Calcuium monofluoride | 1 | Σ | 581 | 450 | -131 | 1.292 |
| ZnH2 | Zinc hydride | 2 | Σu | 1889 | 1457 | -432 | 1.297 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2531 | -467 | 1.184 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 572 | -205 | 1.358 |
| CH3SCH3 | Dimethyl sulfide | 7 | A1 | 282 | 233 | -49 | 1.209 |
| CHF2Cl | difluorochloromethane | 6 | A' | 413 | 338 | -75 | 1.222 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 298 | 158 | 0.469 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 108 | -28 | 1.254 |
| HCNO | fulminic acid | 5 | Π | 224 | 486 | 262 | 0.461 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 598 | -123 | 1.206 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 85 | -246 | 3.901 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 73 | -44 | 1.598 |