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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
CCD/3-21G
Calculated values were scaled by 0.9723.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2809 | 1009 | 0.641 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 30 | -107 | 4.565 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 116 | -138 | 2.189 |
| COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 414 | -87 | 1.211 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 816 | -168 | 1.206 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 599 | -146 | 1.245 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 109 | -53 | 1.489 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -90 | -224 | -1.485 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 299 | 162 | 0.458 |
| CH2FCl | fluorochloromethane | 6 | A' | 385 | 318 | -67 | 1.212 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 330 | -182 | 1.552 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 188 | -52 | 1.274 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 221 | -53 | 1.241 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | -115 | -311 | -1.695 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 227 | 83 | 0.635 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 340 | -116 | 1.341 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 110 | -61 | 1.561 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 266 | -69 | 1.260 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 557 | -201 | 1.361 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 264 | -83 | 1.316 |
| COHCl | Formyl chloride | 5 | A' | 457 | 370 | -87 | 1.236 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 1052 | -217 | 1.206 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 424 | -120 | 1.284 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 292 | -93 | 1.320 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 414 | -139 | 1.334 |
| H2CCCCH2 | Butatriene | 16 | B3g | 330 | 255 | -75 | 1.296 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2589 | -1149 | 1.444 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3187 | -551 | 1.173 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 904 | -271 | 1.299 |
| CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1009 | 306 | 0.697 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 579 | 246 | 0.576 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 575 | 257 | 0.553 |
| HCl | Hydrogen chloride | 1 | Σ | 2991 | 2529 | -462 | 1.183 |
| HCl+ | hydrogen chloride cation | 1 | Σ | 2674 | 2244 | -430 | 1.192 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 346 | -146 | 1.420 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 107 | -87 | 1.805 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1281 | -625 | 1.488 |
| HNO2 | Nitrous acid | 2 | A' | 1700 | 1403 | -297 | 1.211 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 211 | -70 | 1.335 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 194 | -43 | 1.222 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 359 | -107 | 1.297 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 59 | -36 | 1.619 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 163 | -81 | 1.494 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 212 | -45 | 1.212 |
| HBr+ | hydrogen bromide cation | 1 | Σ | 2442 | 2004 | -438 | 1.218 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 133 | -27 | 1.200 |
| N2O3 | Dinitrogen trioxide | 1 | A' | 1832 | 1514 | -318 | 1.210 |
| N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 353 | 112 | 0.682 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 137 | -71 | 1.523 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 402 | -133 | 1.331 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 622 | 269 | 0.567 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 421 | -188 | 1.447 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 662 | -183 | 1.277 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | -1019 | -1613 | -0.583 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 456 | -125 | 1.274 |
| NH2- | amino anion | 1 | A1 | 3122 | 2543 | -579 | 1.228 |
| NH | Imidogen | 1 | Σ | 3283 | 2839 | -443 | 1.156 |
| BrF+ | bromine fluoride cation | 1 | Σ | 750 | 1252 | 502 | 0.599 |
| H3O+ | hydronium | 2 | A1 | 954 | 296 | -658 | 3.225 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 300 | -68 | 1.227 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 628 | -134 | 1.213 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 484 | -98 | 1.201 |
| NCO | isocyanato radical | 1 | Σ | 1921 | 1541 | -380 | 1.247 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 616 | 301 | 0.511 |
| BrONO | Bromine nitrite | 1 | A' | 1723 | 1375 | -349 | 1.254 |
| FCN | Cyanogen fluoride | 3 | Π | 451 | 365 | -86 | 1.235 |
| CCl2 | dichloromethylene | 1 | A1 | 730 | 579 | -151 | 1.262 |
| COHCl | Formyl chloride | 4 | A' | 739 | 606 | -132 | 1.218 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 288 | -100 | 1.346 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 375 | -164 | 1.436 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1200 | -302 | 1.251 |
| H2CCCCH2 | Butatriene | 10 | B2g | 544 | 283 | -261 | 1.923 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 430 | -97 | 1.227 |
| CH2CHO | Vinyloxy radical | 11 | A" | 557 | 799 | 242 | 0.697 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3612 | -527 | 1.146 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 237 | -107 | 1.449 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 345 | -110 | 1.320 |
| HN3 | hydrogen azide | 6 | A" | 607 | 496 | -111 | 1.223 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 133 | -69 | 1.515 |
| Se2 | Selenium diatomic | 1 | Σg | 385 | 310 | -76 | 1.244 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 199 | -82 | 1.414 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1582 | -360 | 1.227 |
| DO | Hydroxyl-d | 1 | Σ | 2720 | 2320 | -400 | 1.172 |
| SH | Mercapto radical | 1 | Σ | 2696 | 2286 | -410 | 1.179 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 38 | -595 | 16.794 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 87 | -36 | 1.418 |
| SCN | thiocyanato radical | 1 | Σ | 1942 | 2588 | 646 | 0.750 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 377 | -93 | 1.246 |
| H3+ | hydrogen trimer cation | 1 | A1' | 3178 | 3598 | 420 | 0.883 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 967 | -228 | 1.235 |
| HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3617 | 567 | 0.843 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 79 | 31 | 0.607 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 107 | -133 | 2.247 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3450 | 850 | 0.754 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 265 | -63 | 1.236 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 630 | -185 | 1.294 |
| HCNO | fulminic acid | 3 | Σ | 1254 | 996 | -258 | 1.259 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 80 | -22 | 1.283 |
| CH2FCl | fluorochloromethane | 5 | A' | 760 | 628 | -132 | 1.210 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 485 | -272 | 1.561 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 395 | -114 | 1.290 |
| CH3 | Methyl radical | 2 | A2" | 606 | 435 | -172 | 1.396 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 474 | -141 | 1.298 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 401 | -124 | 1.310 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 488 | -102 | 1.209 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 195 | -89 | 1.458 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 949 | -202 | 1.213 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 127 | -101 | 1.794 |
| ClF+ | clorine monofluoride cation | 1 | Σ | 870 | 1557 | 687 | 0.559 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 388 | -158 | 1.405 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 151 | 88 | 0.418 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 388 | -137 | 1.352 |
| NH2- | amino anion | 3 | B2 | 3190 | 2589 | -601 | 1.232 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1651 | -524 | 1.318 |
| CaF | Calcuium monofluoride | 1 | Σ | 581 | 469 | -112 | 1.238 |
| ZnH2 | Zinc hydride | 2 | Σu | 1889 | 1475 | -415 | 1.281 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 582 | -195 | 1.335 |
| CHF2Cl | difluorochloromethane | 6 | A' | 413 | 340 | -73 | 1.214 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 298 | 158 | 0.469 |
| HCNO | fulminic acid | 5 | Π | 224 | 497 | 272 | 0.451 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 589 | -132 | 1.224 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 82 | -249 | 4.061 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 74 | -43 | 1.590 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 80 | -28 | 1.347 |