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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
MP2FU/6-31G
Calculated values were scaled by 0.9501.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 77 | -33 | 1.429 |
| C6H5CHO | benzaldehyde | 32 | A" | 688 | 459 | -229 | 1.498 |
| C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 585 | -209 | 1.358 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 87 | -22 | 1.254 |
| C6H5Cl | chlorobenzene | 18 | B1 | 685 | 506 | -179 | 1.354 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 124 | -43 | 1.342 |
| C3H2N2 | Malononitrile | 11 | B1 | 337 | 265 | -72 | 1.271 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 115 | -139 | 2.201 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 148 | -45 | 1.307 |
| C6H5F | Fluorobenzene | 18 | B1 | 685 | 455 | -230 | 1.507 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.465 |
| C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 435 | -257 | 1.589 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.478 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 217 | -57 | 1.262 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 92 | -103 | 2.116 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 96 | -75 | 1.784 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 567 | -206 | 1.364 |
| COHCl | Formyl chloride | 5 | A' | 457 | 373 | -84 | 1.226 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 222 | -163 | 1.733 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3102 | -636 | 1.205 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 309 | -63 | 1.205 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 342 | -127 | 1.371 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 262 | -71 | 1.271 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 160 | -157 | 1.981 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 387 | -145 | 1.375 |
| SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 384 | -91 | 1.236 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 282 | -87 | 1.310 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 164 | -73 | 1.441 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 373 | -93 | 1.248 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 172 | -72 | 1.415 |
| NCl3 | nitrogen trichloride | 1 | A1 | 538 | 414 | -124 | 1.301 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 145 | -63 | 1.436 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 402 | -133 | 1.330 |
| NS+ | nitrogen sulfide cation | 1 | Σ | 1415 | 757 | -658 | 1.869 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 491 | -118 | 1.240 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 555 | -290 | 1.523 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | -942 | -1536 | -0.631 |
| BF | Boron monofluoride | 1 | Σ | 1402 | 1164 | -238 | 1.205 |
| BrF+ | bromine fluoride cation | 1 | Σ | 750 | 1511 | 761 | 0.496 |
| PO- | phosphorus monoxide anion | 1 | Σ | 1000 | 803 | -197 | 1.245 |
| ClONO2 | Chlorine nitrate | 4 | A' | 780 | 629 | -151 | 1.240 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 607 | -155 | 1.255 |
| OBrO | OBrO | 3 | B2 | 849 | 574 | -275 | 1.480 |
| GeH2 | germylene | 1 | A1 | 1856 | 909 | -947 | 2.041 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 627 | 312 | 0.503 |
| CHONH2 | formamide | 12 | A" | 289 | 437 | 149 | 0.660 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 51 | -86 | 2.663 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 6 | -59 | 10.296 |
| CH2NN | diazomethane | 6 | B1 | 406 | 228 | -178 | 1.784 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 725 | -259 | 1.357 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 580 | -165 | 1.285 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 310 | -202 | 1.653 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 189 | -51 | 1.267 |
| C4H6O | Cyclobutanone | 13 | A2 | 909 | 690 | -219 | 1.318 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 215 | 71 | 0.671 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 329 | -127 | 1.387 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 275 | -60 | 1.218 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 563 | -195 | 1.346 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 210 | -137 | 1.652 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 993 | -276 | 1.278 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 363 | -181 | 1.497 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 657 | -228 | 1.347 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 350 | -203 | 1.579 |
| CH3CO | Acetyl radical | 3 | A' | 1875 | 2403 | 528 | 0.780 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 153 | -35 | 1.232 |
| KCl | Potassium Chloride | 1 | Σ | 281 | 231 | -50 | 1.215 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 298 | -194 | 1.650 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 88 | -106 | 2.200 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 197 | -1708 | 9.654 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 684 | -208 | 1.303 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 179 | -102 | 1.570 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 68 | -27 | 1.397 |
| NCl3 | nitrogen trichloride | 2 | A1 | 349 | 276 | -73 | 1.263 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 199 | -58 | 1.293 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 132 | -28 | 1.208 |
| C5H5- | cylopentadienyl anion | 4 | A2" | 710 | 590 | -120 | 1.204 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 2381 | 1053 | 0.558 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 582 | 229 | 0.607 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 451 | -130 | 1.290 |
| H3O+ | hydronium | 2 | A1 | 954 | 525 | -430 | 1.819 |
| ClONO2 | Chlorine nitrate | 6 | A' | 434 | 267 | -167 | 1.625 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 556 | -155 | 1.280 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 289 | -78 | 1.271 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 857 | -196 | 1.229 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 81 | -21 | 1.260 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 467 | -290 | 1.620 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 396 | -113 | 1.285 |
| FCN | Cyanogen fluoride | 3 | Π | 451 | 308 | -143 | 1.463 |
| CCl2 | dichloromethylene | 1 | A1 | 730 | 591 | -139 | 1.234 |
| COHCl | Formyl chloride | 4 | A' | 739 | 608 | -131 | 1.215 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 626 | -222 | 1.355 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 228 | -160 | 1.705 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 328 | -211 | 1.642 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1147 | -355 | 1.309 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 429 | -98 | 1.228 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 145 | -88 | 1.612 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 338 | -73 | 1.216 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 210 | -134 | 1.635 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 291 | -164 | 1.566 |
| HN3 | hydrogen azide | 6 | A" | 607 | 437 | -170 | 1.390 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 291 | -62 | 1.211 |
| BrF5 | bromine pentafluoride | 1 | A1 | 683 | 489 | -194 | 1.396 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 221 | -91 | 1.412 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 306 | -109 | 1.355 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 131 | -81 | 1.621 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 143 | -59 | 1.414 |
| GeCl2 | Germanium dichloride | 1 | A1 | 409 | 329 | -80 | 1.242 |
| N2O3 | Dinitrogen trioxide | 5 | A' | 627 | 479 | -148 | 1.310 |
| C5H5- | cylopentadienyl anion | 8 | E1" | 625 | 474 | -151 | 1.319 |
| C5H5- | cylopentadienyl anion | 14 | E2" | 600 | 431 | -169 | 1.391 |
| Se2 | Selenium diatomic | 1 | Σg | 385 | 268 | -117 | 1.438 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 206 | -75 | 1.366 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 380 | -102 | 1.268 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 508 | -125 | 1.246 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 180 | -93 | 1.518 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 89 | -35 | 1.392 |
| SCN | thiocyanato radical | 1 | Σ | 1942 | 2809 | 867 | 0.691 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 379 | -91 | 1.239 |
| GeH2 | germylene | 2 | A1 | 916 | 1824 | 908 | 0.502 |
| BrONO | Bromine nitrite | 4 | A' | 391 | 286 | -105 | 1.367 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 944 | -251 | 1.266 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 498 | -159 | 1.319 |
| C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 183 | -58 | 1.315 |
| C3H2N2 | Malononitrile | 8 | A2 | 367 | 286 | -81 | 1.282 |
| C8H8 | cubane | 16 | T2g | 665 | 548 | -117 | 1.214 |
| COFCl | Carbonic chloride fluoride | 3 | A' | 776 | 643 | -133 | 1.206 |
| HOCN | cyanic acid | 5 | A' | 460 | 320 | -140 | 1.435 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 510 | -104 | 1.203 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 115 | -125 | 2.080 |
| C6H5F | Fluorobenzene | 15 | B1 | 997 | 821 | -176 | 1.214 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3411 | 811 | 0.762 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 264 | -64 | 1.244 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 626 | -189 | 1.303 |
| BrONO | Bromine nitrite | 2 | A' | 836 | 633 | -203 | 1.321 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 580 | -141 | 1.243 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 81 | -250 | 4.084 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 74 | -43 | 1.586 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 46 | -62 | 2.325 |
| C4H6O | Cyclobutanone | 12 | A2 | 1163 | 940 | -223 | 1.237 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 382 | -233 | 1.610 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 322 | -203 | 1.630 |
| HCCF | Fluoroacetylene | 5 | Π | 367 | 189 | -178 | 1.947 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 487 | -103 | 1.212 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 386 | -170 | 1.441 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 176 | -108 | 1.611 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 894 | -257 | 1.287 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 75 | -153 | 3.035 |
| BrF5 | bromine pentafluoride | 2 | A1 | 587 | 416 | -171 | 1.409 |
| BrF5 | bromine pentafluoride | 5 | B2 | 535 | 424 | -111 | 1.263 |
| ClF+ | clorine monofluoride cation | 1 | Σ | 870 | 1780 | 910 | 0.489 |
| BrOCl | BrOCl | 2 | A' | 560 | 445 | -114 | 1.257 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 377 | -169 | 1.447 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 375 | -86 | 1.228 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 495 | -147 | 1.296 |
| NO+ | nitric oxide cation | 1 | Σ | 2377 | 1671 | -706 | 1.423 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 130 | -75 | 1.576 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 168 | 105 | 0.375 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 393 | -132 | 1.337 |
| Si2 | Silicon diatomic | 1 | Σg | 511 | 393 | -118 | 1.299 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1643 | -532 | 1.324 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 249 | -106 | 1.423 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 918 | -487 | 1.530 |
| ClONO2 | Chlorine nitrate | 5 | A' | 563 | 397 | -167 | 1.420 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 817 | -383 | 1.469 |
| BrOBr | Bromine oxide | 1 | A1 | 533 | 409 | -124 | 1.304 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 296 | 156 | 0.472 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 112 | -24 | 1.213 |
| C6H5CN | phenyl cyanide | 19 | B1 | 688 | 508 | -180 | 1.355 |
| C3H2N2 | Malononitrile | 15 | B2 | 366 | 289 | -77 | 1.267 |
| C8H8 | cubane | 8 | Eu | 617 | 379 | -238 | 1.627 |
| CH2NN | diazomethane | 5 | B1 | 565 | 460 | -105 | 1.228 |