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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
LSDA/aug-cc-pVDZ
Calculated values were scaled by 0.9887.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 187 | 74 | 0.605 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 60 | -33 | 1.558 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 302 | 102 | 0.662 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 261 | -65 | 1.250 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 185 | -77 | 1.414 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 313 | -83 | 1.265 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 921 | -274 | 1.298 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 130 | -36 | 1.282 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 335 | 195 | 0.418 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 51 | -17 | 1.336 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 60 | -15 | 1.257 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 88 | -21 | 1.235 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 310 | -68 | 1.218 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -75 | 1.657 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 435 | -119 | 1.273 |
| C2H2O2 | Ethanedial | 7 | Au | 127 | 104 | -23 | 1.224 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 108 | -22 | 1.208 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 135 | -32 | 1.234 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 59 | -78 | 2.310 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 96 | 31 | 0.674 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 156 | -98 | 1.631 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 852 | -181 | 1.212 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 339 | -82 | 1.241 |
| NH2CN | cyanamide | 6 | A' | 487 | 389 | -98 | 1.252 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 860 | -251 | 1.292 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 84 | -156 | 2.857 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 509 | -105 | 1.207 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 34 | -14 | 1.412 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 325 | 122 | 0.624 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 807 | -177 | 1.219 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 255 | -73 | 1.284 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 677 | -138 | 1.204 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 83 | -79 | 1.941 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3419 | 819 | 0.761 |
| CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 250 | -121 | 1.484 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 589 | -132 | 1.225 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 101 | -230 | 3.278 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.480 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 215 | -49 | 1.229 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 266 | -85 | 1.319 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 342 | -170 | 1.496 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 509 | -248 | 1.489 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 179 | -48 | 1.266 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 63 | -54 | 1.862 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2891 | 1411 | 0.512 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2934 | 1425 | 0.514 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2816 | 1455 | 0.483 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1208 | 550 | 0.545 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 205 | -65 | 1.318 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 817 | -172 | 1.210 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 140 | -30 | 1.218 |
| C4N2 | 2-Butynedinitrile | 7 | Πg | 263 | 172 | -91 | 1.528 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 100 | -200 | 3.000 |
| SiF2 | Silicon difluoride | 2 | A1 | 278 | 228 | -50 | 1.218 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 218 | 74 | 0.660 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 345 | -111 | 1.321 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 218 | 89 | 0.593 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 265 | -96 | 1.365 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 112 | -246 | 3.207 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 874 | -262 | 1.300 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 190 | -74 | 1.387 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 450 | -103 | 1.228 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 312 | -73 | 1.234 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 311 | -77 | 1.249 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 376 | -114 | 1.302 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 264 | -96 | 1.365 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 261 | -72 | 1.275 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 176 | -57 | 1.326 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 481 | -108 | 1.225 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 319 | -86 | 1.269 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1181 | -481 | 1.407 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 241 | -170 | 1.706 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 311 | -68 | 1.218 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 443 | -89 | 1.200 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 184 | -44 | 1.241 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 214 | -54 | 1.252 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 458 | -93 | 1.202 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 310 | -80 | 1.257 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 199 | -82 | 1.415 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 365 | -77 | 1.212 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 265 | -63 | 1.240 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 77 | -23 | 1.304 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 285 | -85 | 1.299 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 213 | -52 | 1.246 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 141 | 78 | 0.446 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 160 | 49 | 0.696 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 274 | -62 | 1.228 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 395 | -87 | 1.221 |
| B2Cl4 | Diboron tetrachloride | 9 | E | 104 | 83 | -21 | 1.252 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1778 | -397 | 1.223 |
| AlF2Cl | Aluminum chloride difluoride | 6 | B2 | 200 | 166 | -34 | 1.207 |
| H3O+ | hydronium | 2 | A1 | 954 | 700 | -255 | 1.364 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 324 | 123 | 0.621 |
| B2H6 | Diborane | 14 | B2u | 368 | 260 | -108 | 1.416 |
| GeH2 | germylene | 2 | A1 | 916 | 1828 | 912 | 0.501 |
| GeH2 | germylene | 1 | A1 | 1856 | 885 | -971 | 2.097 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 119 | 68 | 0.430 |