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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
PBEPBE/6-311G**
Calculated values were scaled by 0.9909.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 179 | 66 | 0.630 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 173 | -86 | 1.494 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 68 | -25 | 1.370 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 327 | 127 | 0.611 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 271 | -55 | 1.201 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 203 | -59 | 1.294 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | A2 | 214 | 307 | 93 | 0.696 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 946 | -249 | 1.263 |
| CHONH2 | formamide | 12 | A" | 289 | 214 | -75 | 1.349 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 135 | -31 | 1.229 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 314 | 174 | 0.445 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 50 | -18 | 1.364 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 526 | -106 | 1.202 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 61 | -14 | 1.229 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 90 | -18 | 1.201 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 115 | -73 | 1.632 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 434 | -121 | 1.278 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 90 | -40 | 1.440 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 42 | -95 | 3.224 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 235 | -53 | 1.224 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 144 | -110 | 1.764 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 855 | -178 | 1.209 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 341 | -80 | 1.235 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 900 | -211 | 1.235 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 82 | -158 | 2.910 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 499 | -115 | 1.231 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 38 | -10 | 1.253 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 310 | 107 | 0.655 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 795 | -189 | 1.237 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.274 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 669 | -146 | 1.217 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 73 | -89 | 2.219 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3470 | 870 | 0.749 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 999 | -229 | 1.230 |
| C3H6O | Oxetane | 12 | A2 | 986 | 816 | -170 | 1.208 |
| C3H6O | Oxetane | 18 | B1 | 90 | 68 | -22 | 1.323 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 590 | -131 | 1.222 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 101 | -230 | 3.268 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 85 | -17 | 1.205 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 185 | -79 | 1.428 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 253 | -98 | 1.387 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 326 | -186 | 1.570 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 495 | -262 | 1.528 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 186 | -41 | 1.222 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 138 | -48 | 1.344 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2889 | 1409 | 0.512 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2928 | 1419 | 0.515 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2810 | 1449 | 0.484 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1219 | 561 | 0.540 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 815 | -174 | 1.213 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 141 | -29 | 1.202 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 362 | -97 | 1.268 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 203 | 74 | 0.636 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 253 | -108 | 1.426 |
| CH3 | Methyl radical | 2 | A2" | 606 | 492 | -115 | 1.233 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 434 | 200 | 0.539 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 102 | -256 | 3.497 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 868 | -268 | 1.309 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 154 | -110 | 1.709 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 271 | -89 | 1.327 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 226 | -107 | 1.475 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 181 | -52 | 1.290 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 445 | -104 | 1.235 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 319 | -86 | 1.269 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1105 | -557 | 1.504 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 265 | -146 | 1.550 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 158 | -36 | 1.231 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 432 | -100 | 1.233 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 288 | -65 | 1.225 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 179 | -49 | 1.273 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 180 | -101 | 1.562 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 324 | -91 | 1.282 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 260 | -52 | 1.200 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 288 | -81 | 1.280 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 612 | -140 | 1.229 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 326 | -116 | 1.355 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 227 | -101 | 1.443 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 512 | -174 | 1.341 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 336 | -72 | 1.215 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 181 | -37 | 1.204 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 321 | -67 | 1.208 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 171 | -41 | 1.237 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 259 | -131 | 1.507 |
| BrOCl | BrOCl | 1 | A' | 676 | 561 | -115 | 1.205 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 382 | -84 | 1.221 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 367 | -94 | 1.257 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 497 | -145 | 1.293 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 247 | -123 | 1.497 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 79 | -21 | 1.258 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 194 | -71 | 1.369 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 142 | 79 | 0.445 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 445 | -90 | 1.203 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 648 | 295 | 0.545 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 329 | -280 | 1.850 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 147 | -176 | 2.196 |
| C4 | Carbon tetramer | 5 | Πu | 160 | 127 | -33 | 1.260 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 491 | -103 | 1.210 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1740 | -435 | 1.250 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 294 | -61 | 1.206 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 1205 | -403 | 1.334 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 218 | -55 | 1.254 |
| B2H6 | Diborane | 14 | B2u | 368 | 302 | -66 | 1.219 |
| BrOBr | Bromine oxide | 3 | B2 | 629 | 498 | -131 | 1.263 |
| GeH2 | germylene | 2 | A1 | 916 | 1803 | 887 | 0.508 |
| GeH2 | germylene | 1 | A1 | 1856 | 904 | -952 | 2.054 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 102 | 51 | 0.503 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 366 | -84 | 1.230 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 591 | 276 | 0.533 |