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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
CID/3-21G
Calculated values were scaled by 0.9316.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CHONH2 | formamide | 12 | A" | 289 | 421 | 132 | 0.686 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 54 | -83 | 2.560 |
| COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 415 | -86 | 1.207 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 820 | -164 | 1.200 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 596 | -149 | 1.250 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 104 | -58 | 1.551 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 297 | 160 | 0.462 |
| CH2FCl | fluorochloromethane | 6 | A' | 385 | 312 | -73 | 1.233 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 326 | -186 | 1.571 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 188 | -52 | 1.276 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 220 | -54 | 1.247 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | -98 | -293 | -2.003 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 381 | -78 | 1.204 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 223 | 79 | 0.647 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 343 | -113 | 1.328 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 110 | -61 | 1.561 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 264 | -71 | 1.269 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 549 | -209 | 1.381 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 161 | -33 | 1.203 |
| COHCl | Formyl chloride | 5 | A' | 457 | 364 | -93 | 1.257 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 1023 | -246 | 1.240 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 419 | -125 | 1.299 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 291 | -94 | 1.324 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 410 | -143 | 1.350 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2511 | -1228 | 1.489 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2620 | -494 | 1.189 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 880 | -295 | 1.334 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 574 | 257 | 0.553 |
| HCl+ | hydrogen chloride cation | 1 | Σ | 2674 | 2158 | -515 | 1.239 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 364 | -128 | 1.353 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 117 | -77 | 1.663 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1357 | -549 | 1.405 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 219 | -62 | 1.281 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 196 | -41 | 1.207 |
| HBr+ | hydrogen bromide cation | 1 | Σ | 2442 | 1927 | -514 | 1.267 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 130 | -30 | 1.230 |
| N2O3 | Dinitrogen trioxide | 1 | A' | 1832 | 1494 | -338 | 1.226 |
| N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 361 | 120 | 0.668 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 138 | -70 | 1.506 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 405 | -130 | 1.322 |
| NaK | Sodium Potassium | 1 | Σ | 124 | 102 | -22 | 1.213 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 597 | 244 | 0.591 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 409 | -200 | 1.489 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 669 | -176 | 1.263 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | -926 | -1520 | -0.642 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 444 | -137 | 1.308 |
| NH2- | amino anion | 1 | A1 | 3122 | 2477 | -645 | 1.260 |
| BrF+ | bromine fluoride cation | 1 | Σ | 750 | 1166 | 416 | 0.643 |
| PH- | phosphorus monohydride anion | 1 | Σ | 2230 | 1836 | -394 | 1.215 |
| H3O+ | hydronium | 2 | A1 | 954 | 311 | -643 | 3.065 |
| CaH | Calcium monohydride | 1 | Σ | 1298 | 1050 | -248 | 1.237 |
| ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1433 | -304 | 1.212 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 288 | -80 | 1.278 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 615 | -147 | 1.238 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 473 | -109 | 1.231 |
| NCO | isocyanato radical | 1 | Σ | 1921 | 1500 | -422 | 1.281 |
| GeH2 | germylene | 1 | A1 | 1856 | 833 | -1023 | 2.228 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 597 | 282 | 0.527 |
| BrONO | Bromine nitrite | 1 | A' | 1723 | 1417 | -306 | 1.216 |
| CCl2 | dichloromethylene | 1 | A1 | 730 | 568 | -162 | 1.285 |
| COHCl | Formyl chloride | 4 | A' | 739 | 594 | -145 | 1.244 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 286 | -102 | 1.358 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 374 | -165 | 1.441 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1153 | -349 | 1.302 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 245 | -99 | 1.405 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 356 | -99 | 1.279 |
| HN3 | hydrogen azide | 6 | A" | 607 | 497 | -110 | 1.222 |
| HI | Hydrogen iodide | 1 | Σ | 2309 | 1917 | -392 | 1.204 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 193 | -88 | 1.453 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 388 | -94 | 1.242 |
| HSe | Selenium monohydride | 1 | Σ | 2400 | 1964 | -436 | 1.222 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 102 | -530 | 6.183 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 92 | -31 | 1.341 |
| SCN | thiocyanato radical | 1 | Σ | 1942 | 2409 | 467 | 0.806 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 370 | -100 | 1.271 |
| OBrO | OBrO | 1 | A1 | 799 | 651 | -148 | 1.227 |
| GeH2 | germylene | 2 | A1 | 916 | 1669 | 753 | 0.549 |
| COFCl | Carbonic chloride fluoride | 5 | A' | 415 | 345 | -70 | 1.203 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 73 | 25 | 0.655 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 101 | -139 | 2.378 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3422 | 822 | 0.760 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 263 | -65 | 1.248 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 635 | -180 | 1.283 |
| HCNO | fulminic acid | 3 | Σ | 1254 | 948 | -306 | 1.323 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 80 | -22 | 1.277 |
| CH2FCl | fluorochloromethane | 5 | A' | 760 | 616 | -144 | 1.233 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 481 | -276 | 1.575 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 405 | -104 | 1.256 |
| KH | Potassium hydride | 1 | Σ | 984 | 810 | -174 | 1.214 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 196 | -88 | 1.452 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 928 | -222 | 1.240 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 132 | -96 | 1.722 |
| KF | Potassium Fluoride | 1 | Σ | 428 | 353 | -75 | 1.211 |
| ClF+ | clorine monofluoride cation | 1 | Σ | 870 | 1456 | 586 | 0.598 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 150 | 87 | 0.421 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 395 | -130 | 1.330 |
| NH2- | amino anion | 3 | B2 | 3190 | 2512 | -678 | 1.270 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1586 | -589 | 1.372 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 292 | -63 | 1.215 |
| CaF | Calcuium monofluoride | 1 | Σ | 581 | 445 | -136 | 1.306 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1100 | -260 | 1.236 |
| ZnH2 | Zinc hydride | 2 | Σu | 1889 | 1446 | -443 | 1.306 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2530 | -468 | 1.185 |
| CHF2Cl | difluorochloromethane | 6 | A' | 413 | 337 | -75 | 1.224 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 297 | 157 | 0.471 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 111 | -25 | 1.228 |
| HCNO | fulminic acid | 5 | Π | 224 | 489 | 264 | 0.459 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 593 | -128 | 1.215 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 84 | -247 | 3.936 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 73 | -44 | 1.613 |