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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
B1B95/6-31G(2df,p)
Calculated values were scaled by 0.9577.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 173 | 60 | 0.652 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 98 | -161 | 2.642 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 75 | -18 | 1.245 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 310 | 110 | 0.645 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 271 | -55 | 1.201 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 198 | -64 | 1.321 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 936 | -259 | 1.277 |
| CHONH2 | formamide | 12 | A" | 289 | 168 | -120 | 1.715 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 227 | -49 | 1.215 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 134 | -32 | 1.238 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 338 | 198 | 0.414 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 49 | -19 | 1.376 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 519 | -113 | 1.218 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 321 | -74 | 1.230 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 73 | -63 | 1.870 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 47 | -63 | 2.320 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 89 | -19 | 1.217 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 306 | -71 | 1.233 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.685 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 427 | -127 | 1.298 |
| C5H12 | Pentane | 23 | A2 | 131 | 109 | -22 | 1.201 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 55 | -82 | 2.512 |
| CH3CH2CHO | Propanal | 24 | A" | 135 | 95 | -40 | 1.417 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 236 | -52 | 1.219 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 145 | -109 | 1.748 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 908 | -203 | 1.223 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 134 | -106 | 1.794 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 507 | -107 | 1.210 |
| C6H4 | Benzyne | 24 | B2 | 472 | 334 | -138 | 1.411 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 292 | 89 | 0.696 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 811 | -173 | 1.213 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 619 | -126 | 1.203 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.281 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 661 | -154 | 1.233 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 74 | -88 | 2.198 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3475 | 875 | 0.748 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 100 | -34 | 1.342 |
| CH3CHCHCH3 | 2-Butene, (Z)- | 10 | A1 | 290 | 240 | -50 | 1.211 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 591 | -130 | 1.221 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 99 | -232 | 3.340 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 280 | 143 | 0.490 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 214 | -50 | 1.232 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 265 | -86 | 1.322 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 349 | -163 | 1.469 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 522 | -235 | 1.451 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 93 | -24 | 1.258 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2883 | 1403 | 0.513 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2915 | 1406 | 0.518 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2813 | 1452 | 0.484 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1223 | 565 | 0.538 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 815 | -174 | 1.213 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 137 | -33 | 1.244 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 139 | -161 | 2.159 |
| CH3C(SCH3)HCH3 | Propane, 2-(methylthio)- | 37 | A | 215 | 168 | -47 | 1.282 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 175 | -68 | 1.390 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 86 | -27 | 1.316 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 207 | 78 | 0.624 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 252 | -109 | 1.434 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 439 | -89 | 1.203 |
| CH3 | Methyl radical | 2 | A2" | 606 | 427 | -180 | 1.421 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 432 | 198 | 0.541 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 99 | -259 | 3.632 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 859 | -277 | 1.322 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 147 | -117 | 1.799 |
| CHOCHCHCH3 | 2-Butenal | 18 | A' | 230 | 187 | -43 | 1.227 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 290 | -70 | 1.240 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 191 | -42 | 1.217 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 952 | -709 | 1.745 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -148 | -559 | -2.786 |
| ZnCN | Zinc monocyanide | 3 | Π | 212 | 133 | -79 | 1.591 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 283 | -87 | 1.310 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 149 | 86 | 0.423 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 162 | 50 | 0.691 |
| C3 | carbon trimer | 3 | Πu | 63 | 122 | 59 | 0.518 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1786 | -389 | 1.218 |
| H3O+ | hydronium | 2 | A1 | 954 | 788 | -166 | 1.211 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 393 | -240 | 1.611 |
| GeH2 | germylene | 2 | A1 | 916 | 1888 | 972 | 0.485 |
| GeH2 | germylene | 1 | A1 | 1856 | 914 | -942 | 2.031 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 74 | 23 | 0.689 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 565 | 250 | 0.557 |