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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/6-31G
Calculated values were scaled by 0.9378.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CHONH2 | formamide | 12 | A" | 289 | 462 | 174 | 0.624 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 85 | -25 | 1.287 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 88 | -20 | 1.230 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 138 | -29 | 1.212 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 235 | -51 | 1.219 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 68 | -69 | 2.009 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 155 | -38 | 1.245 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 763 | -221 | 1.290 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 593 | -152 | 1.257 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 59 | -103 | 2.725 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.474 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 326 | -186 | 1.572 |
| HCCCN | Cyanoacetylene | 6 | Π | 499 | 275 | -224 | 1.813 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 116 | -79 | 1.683 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 218 | 74 | 0.662 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 345 | -111 | 1.321 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 100 | -71 | 1.705 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 273 | -62 | 1.227 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 569 | -189 | 1.332 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 161 | -33 | 1.203 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 872 | -397 | 1.456 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 361 | -183 | 1.506 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 250 | -135 | 1.539 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 357 | -196 | 1.550 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2954 | -784 | 1.266 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 921 | -254 | 1.276 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 151 | -37 | 1.244 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 353 | -116 | 1.328 |
| KCl | Potassium Chloride | 1 | Σ | 281 | 228 | -53 | 1.232 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 264 | -54 | 1.205 |
| HCl+ | hydrogen chloride cation | 1 | Σ | 2674 | 2259 | -415 | 1.184 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 362 | -130 | 1.357 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 128 | -66 | 1.520 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 410 | -122 | 1.298 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 210 | -71 | 1.340 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 188 | -49 | 1.262 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 133 | -27 | 1.202 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 146 | -62 | 1.424 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 401 | -134 | 1.336 |
| NaK | Sodium Potassium | 1 | Σ | 124 | 101 | -23 | 1.231 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 688 | -156 | 1.227 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | -304 | -898 | -1.955 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 464 | -117 | 1.251 |
| BF | Boron monofluoride | 1 | Σ | 1402 | 1145 | -257 | 1.224 |
| PH- | phosphorus monohydride anion | 1 | Σ | 2230 | 1850 | -380 | 1.205 |
| AlH+ | aluminum monohydride cation | 1 | Σ | 1620 | 1212 | -408 | 1.337 |
| H3O+ | hydronium | 2 | A1 | 954 | 498 | -456 | 1.915 |
| MgH+ | magnesium monohydride cation | 1 | Σ | 1699 | 1400 | -299 | 1.213 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 614 | -148 | 1.240 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 834 | -219 | 1.263 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 480 | -102 | 1.212 |
| NCO | isocyanato radical | 1 | Σ | 1921 | 1575 | -346 | 1.220 |
| AlN | Aluminum nitride | 1 | Σ | 747 | 605 | -142 | 1.235 |
| GeH2 | germylene | 1 | A1 | 1856 | 872 | -984 | 2.128 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 613 | 298 | 0.514 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 426 | -101 | 1.238 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 154 | -79 | 1.515 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 330 | -81 | 1.244 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 246 | -98 | 1.398 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 356 | -99 | 1.278 |
| HN3 | hydrogen azide | 6 | A" | 607 | 461 | -146 | 1.318 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 255 | -57 | 1.224 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 161 | -51 | 1.313 |
| GeCl2 | Germanium dichloride | 1 | A1 | 409 | 325 | -84 | 1.258 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 612 | -216 | 1.352 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 200 | -81 | 1.406 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 370 | -112 | 1.303 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 474 | -159 | 1.335 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 94 | -29 | 1.313 |
| BrO | Bromine monoxide | 1 | Σ | 726 | 557 | -169 | 1.303 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 374 | -96 | 1.257 |
| GeH2 | germylene | 2 | A1 | 916 | 1727 | 811 | 0.530 |
| HOCN | cyanic acid | 5 | A' | 460 | 344 | -116 | 1.338 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 114 | -126 | 2.107 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3489 | 889 | 0.745 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 271 | -57 | 1.211 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 637 | -178 | 1.280 |
| HCNO | fulminic acid | 3 | Σ | 1254 | 1023 | -231 | 1.226 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 82 | -20 | 1.242 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 478 | -279 | 1.584 |
| HCCCN | Cyanoacetylene | 7 | Π | 222 | 184 | -38 | 1.206 |
| CCl2 | dichloromethylene | 1 | A1 | 730 | 585 | -145 | 1.247 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 687 | -161 | 1.234 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 239 | -149 | 1.625 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 326 | -213 | 1.655 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 951 | -551 | 1.579 |
| H2CCCCH2 | Butatriene | 10 | B2g | 544 | 160 | -384 | 3.406 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 305 | 165 | 0.459 |
| HCNO | fulminic acid | 5 | Π | 224 | 327 | 103 | 0.686 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 595 | -126 | 1.212 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 85 | -246 | 3.901 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 230 | -48 | 1.207 |
| HCCF | Fluoroacetylene | 5 | Π | 367 | 294 | -73 | 1.250 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 482 | -108 | 1.225 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 430 | -126 | 1.293 |
| KH | Potassium hydride | 1 | Σ | 984 | 796 | -187 | 1.235 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 943 | -308 | 1.327 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 201 | -83 | 1.416 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 104 | -124 | 2.199 |
| ClF+ | clorine monofluoride cation | 1 | Σ | 870 | 631 | -239 | 1.379 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 394 | -131 | 1.333 |
| Si2 | Silicon diatomic | 1 | Σg | 511 | 414 | -97 | 1.235 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1550 | -625 | 1.403 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 262 | -93 | 1.355 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1042 | -318 | 1.306 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2579 | -419 | 1.162 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 1141 | -264 | 1.232 |