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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/6-31G
Calculated values were scaled by 0.9595.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2748 | 948 | 0.655 |
| CHONH2 | formamide | 12 | A" | 289 | 436 | 148 | 0.662 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 88 | -22 | 1.248 |
| C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 626 | -168 | 1.268 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 85 | -23 | 1.271 |
| C6H5Cl | chlorobenzene | 18 | B1 | 685 | 561 | -124 | 1.221 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 130 | -37 | 1.285 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 236 | -50 | 1.210 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 52 | -85 | 2.653 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 12 | -53 | 5.408 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 102 | -152 | 2.491 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 154 | -39 | 1.253 |
| C6H5F | Fluorobenzene | 18 | B1 | 685 | 515 | -170 | 1.331 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 735 | -249 | 1.339 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 571 | -174 | 1.304 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 60 | -102 | 2.696 |
| C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 499 | -193 | 1.388 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.480 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 324 | -188 | 1.581 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 190 | -50 | 1.261 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 218 | -56 | 1.257 |
| C4H6O | Cyclobutanone | 13 | A2 | 909 | 702 | -207 | 1.295 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 102 | -93 | 1.915 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 380 | -79 | 1.207 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 217 | 73 | 0.663 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 333 | -123 | 1.371 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 94 | -77 | 1.824 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 274 | -62 | 1.225 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 571 | -187 | 1.328 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 597 | -176 | 1.295 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 223 | -124 | 1.558 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 902 | -367 | 1.407 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 363 | -181 | 1.497 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 245 | -140 | 1.573 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 732 | -153 | 1.209 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 356 | -197 | 1.552 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3032 | -707 | 1.233 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 975 | -200 | 1.205 |
| SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 153 | -35 | 1.229 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 358 | -111 | 1.311 |
| KCl | Potassium Chloride | 1 | Σ | 281 | 233 | -48 | 1.204 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 216 | -102 | 1.472 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 333 | -159 | 1.476 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 115 | -79 | 1.688 |
| SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 708 | -183 | 1.259 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 404 | -128 | 1.318 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 198 | -83 | 1.422 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 178 | -59 | 1.333 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 368 | -98 | 1.267 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 64 | -31 | 1.473 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 171 | -73 | 1.425 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 210 | -47 | 1.223 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 143 | -65 | 1.450 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 395 | -140 | 1.354 |
| NS+ | nitrogen sulfide cation | 1 | Σ | 1415 | 1175 | -240 | 1.204 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 592 | 239 | 0.596 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 504 | -105 | 1.207 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 696 | -148 | 1.213 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | -810 | -1405 | -0.733 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 475 | -106 | 1.224 |
| BrF+ | bromine fluoride cation | 1 | Σ | 750 | 1414 | 664 | 0.530 |
| AlH+ | aluminum monohydride cation | 1 | Σ | 1620 | 1332 | -288 | 1.216 |
| H3O+ | hydronium | 2 | A1 | 954 | 498 | -456 | 1.917 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 292 | -76 | 1.261 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 610 | -152 | 1.250 |
| PF+ | phosphorus monofluoride cation | 1 | Σ | 1053 | 864 | -190 | 1.219 |
| NCO | isocyanato radical | 1 | Σ | 1921 | 1525 | -396 | 1.260 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 619 | 304 | 0.509 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 675 | -173 | 1.256 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 235 | -153 | 1.648 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 325 | -214 | 1.659 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1012 | -490 | 1.484 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 430 | -97 | 1.226 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 148 | -85 | 1.575 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 342 | -69 | 1.200 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 233 | -111 | 1.475 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 329 | -126 | 1.383 |
| HN3 | hydrogen azide | 6 | A" | 607 | 444 | -163 | 1.366 |
| BrF5 | bromine pentafluoride | 1 | A1 | 683 | 528 | -155 | 1.293 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 239 | -73 | 1.304 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 333 | -82 | 1.247 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 151 | -61 | 1.403 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 141 | -61 | 1.434 |
| GeCl2 | Germanium dichloride | 1 | A1 | 409 | 331 | -78 | 1.237 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 884 | -192 | 1.217 |
| Se2 | Selenium diatomic | 1 | Σg | 385 | 302 | -84 | 1.278 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 206 | -75 | 1.365 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 378 | -104 | 1.276 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 476 | -156 | 1.329 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 221 | -52 | 1.237 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 87 | -37 | 1.424 |
| SCN | thiocyanato radical | 1 | Σ | 1942 | 2528 | 585 | 0.768 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 377 | -93 | 1.245 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 947 | -248 | 1.262 |
| HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3503 | 453 | 0.871 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 512 | -144 | 1.281 |
| C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 201 | -40 | 1.201 |
| C3H2N2 | Malononitrile | 8 | A2 | 367 | 303 | -64 | 1.211 |
| HOCN | cyanic acid | 5 | A' | 460 | 323 | -137 | 1.424 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 120 | -120 | 2.001 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3475 | 875 | 0.748 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 269 | -59 | 1.218 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 614 | -201 | 1.328 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 80 | -22 | 1.275 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 473 | -284 | 1.600 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 388 | -121 | 1.311 |
| FCN | Cyanogen fluoride | 3 | Π | 451 | 320 | -131 | 1.408 |
| CCl2 | dichloromethylene | 1 | A1 | 730 | 589 | -141 | 1.239 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 577 | -200 | 1.347 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 301 | 161 | 0.466 |
| C6H5CN | phenyl cyanide | 19 | B1 | 688 | 557 | -131 | 1.236 |
| C3H2N2 | Malononitrile | 15 | B2 | 366 | 301 | -65 | 1.214 |
| C8H8 | cubane | 8 | Eu | 617 | 464 | -153 | 1.331 |
| HCNO | fulminic acid | 4 | Π | 537 | 446 | -92 | 1.206 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 577 | -144 | 1.249 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 80 | -251 | 4.157 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 72 | -45 | 1.634 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 72 | -36 | 1.498 |
| C4H6O | Cyclobutanone | 12 | A2 | 1163 | 949 | -214 | 1.225 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 402 | -213 | 1.531 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 337 | -188 | 1.558 |
| HCCF | Fluoroacetylene | 5 | Π | 367 | 239 | -128 | 1.534 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 488 | -102 | 1.208 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 431 | -125 | 1.289 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 1037 | -214 | 1.207 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 191 | -93 | 1.489 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 86 | -142 | 2.638 |
| BrF5 | bromine pentafluoride | 2 | A1 | 587 | 459 | -128 | 1.278 |
| ClF+ | clorine monofluoride cation | 1 | Σ | 870 | 1564 | 694 | 0.556 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 376 | -170 | 1.453 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 377 | -84 | 1.223 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 138 | 75 | 0.455 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 383 | -142 | 1.371 |
| Si2 | Silicon diatomic | 1 | Σg | 511 | 414 | -97 | 1.234 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1609 | -566 | 1.352 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 261 | -94 | 1.363 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1047 | -313 | 1.299 |
| BrOBr | Bromine oxide | 1 | A1 | 533 | 439 | -94 | 1.215 |