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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
BLYP/6-311G*
Calculated values were scaled by 0.9975.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 181 | 68 | 0.623 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 349 | 149 | 0.572 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 269 | -57 | 1.213 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 200 | -62 | 1.311 |
| C2H2 | Acetylene | 4 | Πg | 612 | 465 | -147 | 1.317 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 965 | -230 | 1.239 |
| CHONH2 | formamide | 12 | A" | 289 | 172 | -117 | 1.683 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 135 | -31 | 1.234 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 300 | 160 | 0.467 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 50 | -18 | 1.361 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 526 | -106 | 1.201 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.646 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 437 | -118 | 1.270 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 101 | -29 | 1.292 |
| C5H12 | Pentane | 23 | A2 | 131 | 109 | -22 | 1.206 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 160 | -33 | 1.203 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 128 | -126 | 1.988 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 849 | -184 | 1.217 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 518 | -122 | 1.235 |
| CH2NN | diazomethane | 6 | B1 | 406 | 317 | -89 | 1.280 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 101 | -139 | 2.375 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 495 | -119 | 1.240 |
| C4H2 | Diacetylene | 8 | Πu | 630 | 523 | -107 | 1.205 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 797 | -187 | 1.235 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.265 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 70 | -92 | 2.308 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3480 | 880 | 0.747 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 961 | -267 | 1.278 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 592 | -129 | 1.219 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 105 | -226 | 3.167 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 296 | 159 | 0.463 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 310 | -202 | 1.650 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 483 | -274 | 1.566 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 188 | -39 | 1.208 |
| CH3ONO | Methyl nitrite | 9 | A' | 627 | 481 | -146 | 1.303 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 129 | -57 | 1.447 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 97 | -20 | 1.205 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2832 | 1471 | 0.481 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1230 | 572 | 0.535 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2940 | 1431 | 0.513 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2902 | 1422 | 0.510 |
| C4H6O | Cyclobutanone | 12 | A2 | 1163 | 925 | -238 | 1.257 |
| C4H6O | Cyclobutanone | 20 | B1 | 63 | 23 | -40 | 2.776 |
| C4H6O | Cyclobutanone | 13 | A2 | 909 | 615 | -294 | 1.478 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 340 | -119 | 1.349 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.688 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 142 | -29 | 1.203 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 346 | -110 | 1.317 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 615 | -143 | 1.232 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 202 | 73 | 0.638 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 253 | -108 | 1.427 |
| CH3 | Methyl radical | 2 | A2" | 606 | 477 | -130 | 1.272 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 128 | -46 | 1.355 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 288 | -59 | 1.203 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 621 | -152 | 1.245 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 512 | -103 | 1.202 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 433 | -92 | 1.212 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 314 | -71 | 1.224 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 696 | -152 | 1.218 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 322 | -66 | 1.204 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 398 | -92 | 1.231 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3191 | -547 | 1.171 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 268 | -92 | 1.343 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 216 | -117 | 1.540 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 177 | -56 | 1.319 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 421 | -128 | 1.303 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 471 | -118 | 1.251 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 303 | -102 | 1.335 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 863 | -198 | 1.230 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 1073 | -242 | 1.225 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 269 | -142 | 1.528 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1087 | -575 | 1.529 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 680 | -151 | 1.222 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 146 | -48 | 1.327 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 279 | -65 | 1.232 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 370 | -85 | 1.229 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 235 | -49 | 1.209 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 294 | -77 | 1.260 |
| SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 712 | -152 | 1.214 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 417 | -115 | 1.277 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 277 | -76 | 1.275 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 176 | -52 | 1.296 |
| AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 611 | -123 | 1.202 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 714 | 262 | 0.633 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 677 | -146 | 1.216 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 454 | -97 | 1.214 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 324 | -66 | 1.205 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 247 | -56 | 1.228 |
| FNO3 | Fluorine nitrate | 6 | A' | 455 | 378 | -77 | 1.203 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 169 | -112 | 1.662 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 308 | -107 | 1.346 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 253 | -59 | 1.231 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 270 | -99 | 1.369 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 193 | -44 | 1.229 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 580 | -172 | 1.297 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 302 | -140 | 1.463 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 200 | -128 | 1.638 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 476 | -210 | 1.442 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 309 | -99 | 1.320 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 170 | -48 | 1.285 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 233 | -49 | 1.209 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 298 | -90 | 1.304 |
| ZnCN | Zinc monocyanide | 2 | Σ | 418 | 339 | -79 | 1.233 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 169 | -43 | 1.253 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 236 | -155 | 1.655 |
| BrOCl | BrOCl | 1 | A' | 676 | 534 | -142 | 1.266 |
| BrOCl | BrOCl | 2 | A' | 560 | 463 | -96 | 1.207 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 355 | -111 | 1.314 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 342 | -119 | 1.349 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 460 | -182 | 1.396 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 368 | -80 | 1.217 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 869 | -241 | 1.277 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 768 | -178 | 1.232 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 138 | 75 | 0.456 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 414 | -121 | 1.293 |
| C5H5- | cylopentadienyl anion | 8 | E1" | 625 | 504 | -121 | 1.241 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 642 | 289 | 0.550 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 329 | -280 | 1.850 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 226 | -97 | 1.426 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 449 | -145 | 1.323 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1695 | -480 | 1.283 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 287 | -68 | 1.237 |
| H3O+ | hydronium | 2 | A1 | 954 | 723 | -231 | 1.319 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 1091 | -517 | 1.474 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 207 | -67 | 1.323 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 476 | -101 | 1.212 |
| BrOBr | Bromine oxide | 3 | B2 | 629 | 470 | -159 | 1.339 |
| GeH2 | germylene | 2 | A1 | 916 | 1767 | 851 | 0.518 |
| GeH2 | germylene | 1 | A1 | 1856 | 917 | -939 | 2.025 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 336 | -114 | 1.338 |
| HNB | hydrogen nitrogen boron | 3 | Π | 433 | 357 | -76 | 1.212 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 596 | 281 | 0.528 |
| ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 358 | -87 | 1.243 |
| ZnCH2 | Zinc methylene | 3 | A1 | 514 | 408 | -106 | 1.259 |