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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
QCISD/6-31G
Calculated values were scaled by 0.9636.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CHONH2 | formamide | 12 | A" | 289 | 442 | 153 | 0.653 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 78 | -32 | 1.408 |
| C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 627 | -167 | 1.266 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 85 | -24 | 1.282 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 130 | -37 | 1.286 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 45 | -92 | 3.018 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 22 | -43 | 2.971 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 104 | -150 | 2.438 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 148 | -45 | 1.304 |
| C6H5F | Fluorobenzene | 18 | B1 | 685 | 525 | -160 | 1.305 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 727 | -257 | 1.353 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 580 | -165 | 1.283 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 59 | -103 | 2.727 |
| C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 504 | -188 | 1.373 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 112 | -22 | 1.200 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.479 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 316 | -196 | 1.619 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 189 | -51 | 1.271 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 216 | -58 | 1.269 |
| C4H6O | Cyclobutanone | 13 | A2 | 909 | 699 | -210 | 1.300 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 102 | -94 | 1.920 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 380 | -79 | 1.207 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 217 | 73 | 0.662 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 333 | -123 | 1.367 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 98 | -73 | 1.750 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 261 | -75 | 1.286 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 545 | -213 | 1.390 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 589 | -184 | 1.313 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 218 | -129 | 1.589 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 840 | -429 | 1.511 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 333 | -211 | 1.631 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 229 | -156 | 1.684 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 712 | -173 | 1.243 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 332 | -221 | 1.664 |
| CS | carbon monosulfide | 1 | Σ | 1285 | 1020 | -265 | 1.260 |
| CH3CO | Acetyl radical | 3 | A' | 1875 | 1481 | -394 | 1.266 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2984 | -754 | 1.253 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3300 | -437 | 1.132 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 751 | -424 | 1.564 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 152 | -36 | 1.236 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 294 | -78 | 1.266 |
| SeO2 | Selenium dioxide | 3 | B2 | 966 | 616 | -350 | 1.568 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 352 | -117 | 1.332 |
| KCl | Potassium Chloride | 1 | Σ | 281 | 233 | -48 | 1.204 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 257 | -61 | 1.239 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1558 | -347 | 1.223 |
| HNO2 | Nitrous acid | 5 | A' | 596 | 490 | -106 | 1.216 |
| HN3 | hydrogen azide | 5 | A' | 534 | 441 | -93 | 1.212 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 700 | -192 | 1.274 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 387 | -145 | 1.375 |
| SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 388 | -87 | 1.224 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 288 | -81 | 1.282 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 186 | -95 | 1.512 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 168 | -69 | 1.410 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 358 | -108 | 1.303 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 65 | -30 | 1.453 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 169 | -75 | 1.446 |
| NCl3 | nitrogen trichloride | 1 | A1 | 538 | 448 | -90 | 1.201 |
| NCl3 | nitrogen trichloride | 2 | A1 | 349 | 265 | -84 | 1.319 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 198 | -59 | 1.296 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 132 | -28 | 1.209 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 141 | -67 | 1.476 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 387 | -148 | 1.384 |
| AsO | Arsenic monoxide | 1 | Σ | 967 | 738 | -229 | 1.311 |
| NS+ | nitrogen sulfide cation | 1 | Σ | 1415 | 1072 | -343 | 1.320 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 92 | -20 | 1.219 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 586 | 233 | 0.603 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 493 | -116 | 1.235 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 609 | -236 | 1.388 |
| N3 | azide radical | 3 | Πu | 457 | 370 | -87 | 1.234 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 427 | -168 | 1.393 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 421 | -160 | 1.381 |
| SeO | Selenium monoxide | 1 | Σ | 915 | 477 | -437 | 1.916 |
| BF | Boron monofluoride | 1 | Σ | 1402 | 1152 | -251 | 1.218 |
| AlH+ | aluminum monohydride cation | 1 | Σ | 1620 | 1243 | -377 | 1.303 |
| H3O+ | hydronium | 2 | A1 | 954 | 494 | -461 | 1.933 |
| PO- | phosphorus monoxide anion | 1 | Σ | 1000 | 783 | -217 | 1.278 |
| CaH | Calcium monohydride | 1 | Σ | 1298 | 1061 | -237 | 1.224 |
| ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1446 | -291 | 1.201 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 291 | -76 | 1.263 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 599 | -162 | 1.271 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 786 | -267 | 1.340 |
| CSe | Carbon monoselenide | 1 | Σ | 1035 | 838 | -198 | 1.236 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 478 | -104 | 1.218 |
| GeH2 | germylene | 1 | A1 | 1856 | 886 | -970 | 2.094 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 616 | 301 | 0.511 |
| CCl2 | dichloromethylene | 1 | A1 | 730 | 554 | -176 | 1.318 |
| CH3OO | methylperoxy radical | 6 | A' | 1117 | 901 | -216 | 1.240 |
| CF2 | Difluoromethylene | 2 | A1 | 667 | 549 | -118 | 1.214 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 620 | -228 | 1.367 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 223 | -165 | 1.740 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 298 | -241 | 1.807 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 925 | -577 | 1.624 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 427 | -100 | 1.234 |
| SeO2 | Selenium dioxide | 1 | A1 | 922 | 702 | -220 | 1.313 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 147 | -86 | 1.587 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -1502 | -1913 | -0.274 |
| HN3 | hydrogen azide | 6 | A" | 607 | 456 | -151 | 1.332 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 287 | -66 | 1.229 |
| BrF5 | bromine pentafluoride | 1 | A1 | 683 | 519 | -164 | 1.315 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 228 | -84 | 1.370 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 317 | -98 | 1.310 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 141 | -71 | 1.501 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 140 | -62 | 1.444 |
| GeCl2 | Germanium dichloride | 1 | A1 | 409 | 324 | -85 | 1.264 |
| Se2 | Selenium diatomic | 1 | Σg | 385 | 298 | -87 | 1.292 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 586 | -242 | 1.414 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 181 | -100 | 1.552 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 287 | -393 | 2.371 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 377 | -105 | 1.279 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 465 | -167 | 1.360 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 207 | -66 | 1.321 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 91 | -33 | 1.357 |
| BrO | Bromine monoxide | 1 | Σ | 726 | 559 | -167 | 1.298 |
| SCN | thiocyanato radical | 3 | Π | 376 | 309 | -67 | 1.215 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 369 | -101 | 1.273 |
| GeH2 | germylene | 2 | A1 | 916 | 1749 | 833 | 0.524 |
| BrONO | Bromine nitrite | 4 | A' | 391 | 326 | -66 | 1.201 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 948 | -247 | 1.260 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 503 | -154 | 1.306 |
| C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 195 | -46 | 1.235 |
| C3H2N2 | Malononitrile | 8 | A2 | 367 | 304 | -63 | 1.206 |
| HOCN | cyanic acid | 5 | A' | 460 | 315 | -145 | 1.462 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 115 | -125 | 2.079 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 266 | -62 | 1.232 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 621 | -194 | 1.311 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 80 | -22 | 1.276 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 470 | -287 | 1.611 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 384 | -125 | 1.325 |
| FCN | Cyanogen fluoride | 3 | Π | 451 | 316 | -135 | 1.428 |
| GeO2 | Germanium dioxide | 2 | Σu | 1062 | 872 | -190 | 1.217 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 231 | -47 | 1.204 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 395 | -220 | 1.558 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 332 | -193 | 1.580 |
| HCCF | Fluoroacetylene | 5 | Π | 367 | 216 | -151 | 1.697 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 485 | -105 | 1.217 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 422 | -134 | 1.316 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 421 | -1241 | 3.949 |
| KH | Potassium hydride | 1 | Σ | 984 | 818 | -166 | 1.203 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 94 | -134 | 2.422 |
| BrF5 | bromine pentafluoride | 2 | A1 | 587 | 444 | -143 | 1.321 |
| BrOCl | BrOCl | 2 | A' | 560 | 462 | -97 | 1.210 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 372 | -174 | 1.468 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 361 | -100 | 1.278 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 512 | -130 | 1.255 |
| NO- | nitric oxide anion | 1 | Σ | 1363 | 1058 | -305 | 1.289 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 134 | 71 | 0.471 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 376 | -149 | 1.397 |
| Si2 | Silicon diatomic | 1 | Σg | 511 | 411 | -100 | 1.243 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1586 | -589 | 1.371 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 254 | -101 | 1.400 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 937 | -423 | 1.451 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 982 | -423 | 1.430 |
| GeO | Germanium monoxide | 1 | Σ | 986 | 792 | -194 | 1.245 |
| BrOBr | Bromine oxide | 1 | A1 | 533 | 431 | -102 | 1.238 |
| NCO | isocyanato radical | 3 | Π | 535 | 381 | -155 | 1.406 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 616 | -161 | 1.261 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 298 | 158 | 0.470 |
| C6H5CN | phenyl cyanide | 19 | B1 | 688 | 568 | -120 | 1.211 |
| C3H2N2 | Malononitrile | 15 | B2 | 366 | 301 | -65 | 1.217 |
| C8H8 | cubane | 8 | Eu | 617 | 465 | -152 | 1.328 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 579 | -142 | 1.245 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 80 | -251 | 4.135 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 72 | -45 | 1.614 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 74 | -34 | 1.456 |
| C4H6O | Cyclobutanone | 12 | A2 | 1163 | 949 | -214 | 1.225 |
| GeO2 | Germanium dioxide | 1 | Σg | 870 | 721 | -149 | 1.206 |