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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/6-31G(2df,p)
Calculated values were scaled by 0.9945.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 182 | 69 | 0.619 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 61 | -32 | 1.519 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 328 | 128 | 0.611 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 267 | -59 | 1.220 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 197 | -65 | 1.330 |
| C2H2 | Acetylene | 4 | Πg | 612 | 442 | -170 | 1.384 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 954 | -241 | 1.253 |
| CHONH2 | formamide | 12 | A" | 289 | 87 | -202 | 3.336 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 227 | -49 | 1.214 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 131 | -35 | 1.272 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 311 | 171 | 0.450 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 51 | -17 | 1.323 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 521 | -111 | 1.212 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.670 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 432 | -122 | 1.283 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 93 | -37 | 1.397 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 236 | -50 | 1.214 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 8 | -129 | 16.294 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 235 | -53 | 1.227 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 123 | -131 | 2.062 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 516 | -124 | 1.241 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 153 | -40 | 1.261 |
| NH2CN | cyanamide | 5 | A' | 408 | 598 | 190 | 0.682 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 918 | -193 | 1.211 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 99 | -141 | 2.424 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 496 | -118 | 1.237 |
| C4H2 | Diacetylene | 8 | Πu | 630 | 516 | -114 | 1.221 |
| C6H4 | Benzyne | 24 | B2 | 472 | 367 | -105 | 1.286 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 300 | 97 | 0.677 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 793 | -191 | 1.241 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.276 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 664 | -151 | 1.227 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 67 | -95 | 2.406 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3472 | 872 | 0.749 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 90 | 29 | 0.679 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 91 | -43 | 1.474 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 595 | -126 | 1.211 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 103 | -228 | 3.223 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.475 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 182 | -82 | 1.449 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 254 | -97 | 1.380 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 323 | -189 | 1.583 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 506 | -251 | 1.495 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 185 | -42 | 1.226 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 132 | -54 | 1.405 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2897 | 1417 | 0.511 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2912 | 1403 | 0.518 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2803 | 1442 | 0.486 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1205 | 547 | 0.546 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 36 | -234 | 7.484 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 818 | -171 | 1.209 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 176 | -67 | 1.378 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 85 | -28 | 1.334 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 209 | 80 | 0.616 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 257 | -104 | 1.407 |
| CH3 | Methyl radical | 2 | A2" | 606 | 469 | -138 | 1.293 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 130 | -44 | 1.341 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 444 | 210 | 0.527 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 106 | -252 | 3.391 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 865 | -271 | 1.313 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 157 | -107 | 1.680 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3319 | -419 | 1.126 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 287 | -73 | 1.257 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 182 | -51 | 1.283 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1133 | -528 | 1.466 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 267 | -144 | 1.538 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 157 | -37 | 1.233 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 208 | -73 | 1.348 |
| CaF2 | Calcium difluoride | 2 | A1 | 120 | 95 | -25 | 1.261 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 354 | -88 | 1.249 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 250 | -78 | 1.310 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 536 | -150 | 1.279 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 338 | -70 | 1.206 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 178 | -40 | 1.222 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 322 | -66 | 1.204 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 105 | -107 | 2.015 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 505 | -137 | 1.272 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 254 | -116 | 1.456 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 78 | -22 | 1.281 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 173 | -92 | 1.533 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 140 | 77 | 0.450 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 160 | 48 | 0.697 |
| C3 | carbon trimer | 3 | Πu | 63 | 162 | 98 | 0.392 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 618 | 265 | 0.571 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 310 | -299 | 1.962 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 259 | -64 | 1.247 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 427 | 162 | 0.620 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1753 | -422 | 1.241 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 355 | -278 | 1.782 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 215 | -59 | 1.273 |
| GeH2 | germylene | 2 | A1 | 916 | 1822 | 906 | 0.503 |
| GeH2 | germylene | 1 | A1 | 1856 | 923 | -933 | 2.010 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 579 | 264 | 0.544 |