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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/6-31G
Calculated values were scaled by 0.9352.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CHONH2 | formamide | 12 | A" | 289 | 459 | 171 | 0.629 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 87 | -23 | 1.263 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 88 | -21 | 1.235 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 137 | -30 | 1.216 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 233 | -53 | 1.226 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 68 | -69 | 2.001 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 155 | -38 | 1.245 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 762 | -222 | 1.292 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 589 | -156 | 1.264 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 59 | -103 | 2.744 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.475 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 328 | -184 | 1.563 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 193 | -47 | 1.241 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 221 | -53 | 1.241 |
| HCCCN | Cyanoacetylene | 6 | Π | 499 | 275 | -224 | 1.811 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 116 | -79 | 1.683 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 380 | -79 | 1.208 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 217 | 73 | 0.663 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.326 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 99 | -72 | 1.732 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 276 | -59 | 1.215 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 577 | -181 | 1.315 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 161 | -33 | 1.204 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 634 | -139 | 1.220 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 235 | -112 | 1.475 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 878 | -391 | 1.445 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 365 | -179 | 1.491 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 252 | -133 | 1.529 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 359 | -194 | 1.539 |
| H2CCCCH2 | Butatriene | 18 | B3u | 215 | 177 | -38 | 1.212 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2993 | -745 | 1.249 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 963 | -212 | 1.220 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 151 | -37 | 1.241 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 357 | -112 | 1.314 |
| KCl | Potassium Chloride | 1 | Σ | 281 | 228 | -53 | 1.233 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 253 | -65 | 1.258 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 361 | -131 | 1.363 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 128 | -66 | 1.516 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 411 | -121 | 1.294 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 210 | -71 | 1.335 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 189 | -48 | 1.257 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 147 | -61 | 1.416 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 404 | -131 | 1.323 |
| NaK | Sodium Potassium | 1 | Σ | 124 | 103 | -21 | 1.207 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | -736 | -1331 | -0.807 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 474 | -107 | 1.226 |
| BF | Boron monofluoride | 1 | Σ | 1402 | 1152 | -250 | 1.217 |
| BrF+ | bromine fluoride cation | 1 | Σ | 750 | 1340 | 590 | 0.560 |
| AlH+ | aluminum monohydride cation | 1 | Σ | 1620 | 1298 | -322 | 1.248 |
| H3O+ | hydronium | 2 | A1 | 954 | 501 | -453 | 1.903 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 608 | -154 | 1.254 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 850 | -203 | 1.239 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 483 | -99 | 1.206 |
| OBrO | OBrO | 2 | A1 | 312 | 249 | -63 | 1.254 |
| OBrO | OBrO | 3 | B2 | 849 | 669 | -179 | 1.268 |
| NCO | isocyanato radical | 1 | Σ | 1921 | 1496 | -425 | 1.284 |
| GeH2 | germylene | 1 | A1 | 1856 | 874 | -982 | 2.122 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 612 | 297 | 0.515 |
| HOCN | cyanic acid | 5 | A' | 460 | 347 | -113 | 1.327 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 114 | -126 | 2.099 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3484 | 884 | 0.746 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 271 | -57 | 1.211 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 633 | -182 | 1.287 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 82 | -20 | 1.245 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 478 | -279 | 1.583 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 409 | -100 | 1.243 |
| HCCCN | Cyanoacetylene | 7 | Π | 222 | 184 | -38 | 1.206 |
| CCl2 | dichloromethylene | 1 | A1 | 730 | 590 | -140 | 1.237 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 691 | -157 | 1.226 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 240 | -148 | 1.617 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 329 | -210 | 1.640 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 962 | -540 | 1.561 |
| H2CCCCH2 | Butatriene | 10 | B2g | 544 | 130 | -414 | 4.190 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 426 | -101 | 1.236 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 153 | -80 | 1.522 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 339 | -72 | 1.211 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 248 | -96 | 1.387 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 353 | -102 | 1.289 |
| HN3 | hydrogen azide | 6 | A" | 607 | 455 | -152 | 1.333 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 256 | -56 | 1.221 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 160 | -52 | 1.323 |
| GeCl2 | Germanium dichloride | 1 | A1 | 409 | 327 | -82 | 1.252 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 204 | -77 | 1.378 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 370 | -112 | 1.303 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 478 | -154 | 1.323 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 93 | -31 | 1.333 |
| SCN | thiocyanato radical | 1 | Σ | 1942 | 2381 | 439 | 0.816 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 376 | -94 | 1.250 |
| OBrO | OBrO | 1 | A1 | 799 | 640 | -159 | 1.249 |
| GeH2 | germylene | 2 | A1 | 916 | 1735 | 819 | 0.528 |
| HCCF | Fluoroacetylene | 5 | Π | 367 | 300 | -67 | 1.225 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 483 | -107 | 1.222 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 434 | -121 | 1.280 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 981 | -270 | 1.275 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 199 | -85 | 1.424 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 103 | -125 | 2.218 |
| ClF+ | clorine monofluoride cation | 1 | Σ | 870 | 1470 | 600 | 0.592 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 396 | -129 | 1.325 |
| Si2 | Silicon diatomic | 1 | Σg | 511 | 416 | -95 | 1.229 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1571 | -604 | 1.384 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 264 | -91 | 1.342 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1104 | -256 | 1.232 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2592 | -406 | 1.157 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 305 | 165 | 0.458 |
| HCNO | fulminic acid | 5 | Π | 224 | 348 | 123 | 0.645 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 593 | -128 | 1.216 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 84 | -247 | 3.922 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 72 | -45 | 1.622 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 232 | -46 | 1.201 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 420 | -195 | 1.465 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 352 | -173 | 1.493 |