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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
B1B95/6-31+G**
Calculated values were scaled by 0.9566.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 171 | 58 | 0.660 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 214 | -45 | 1.212 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 65 | -28 | 1.441 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 303 | 103 | 0.660 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 271 | -55 | 1.202 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 209 | -53 | 1.255 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 929 | -266 | 1.286 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 229 | -47 | 1.204 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 121 | -45 | 1.369 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 332 | 192 | 0.422 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 55 | -13 | 1.227 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 519 | -113 | 1.217 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 326 | -69 | 1.212 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 62 | -13 | 1.211 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 89 | -47 | 1.528 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 27 | -83 | 4.076 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 87 | -22 | 1.251 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 312 | -65 | 1.209 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -79 | 1.717 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 427 | -127 | 1.298 |
| C5H12 | Pentane | 23 | A2 | 131 | 104 | -27 | 1.257 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 138 | -29 | 1.209 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 57 | -80 | 2.383 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 156 | -37 | 1.240 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 154 | -100 | 1.650 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 351 | -70 | 1.200 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 909 | -202 | 1.222 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 100 | -140 | 2.405 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 505 | -109 | 1.217 |
| C6H4 | Benzyne | 24 | B2 | 472 | 370 | -102 | 1.277 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 296 | 93 | 0.686 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 792 | -192 | 1.243 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 602 | -143 | 1.237 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 248 | -80 | 1.322 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 647 | -168 | 1.260 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 67 | -95 | 2.428 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3463 | 863 | 0.751 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 155 | 94 | 0.393 |
| CH3CHCHCH3 | 2-Butene, (Z)- | 10 | A1 | 290 | 237 | -53 | 1.221 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 588 | -133 | 1.226 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 99 | -232 | 3.359 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 284 | 147 | 0.483 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 204 | -60 | 1.295 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 262 | -89 | 1.340 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 347 | -165 | 1.474 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 524 | -233 | 1.444 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 184 | -43 | 1.232 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 87 | -30 | 1.347 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2862 | 1501 | 0.475 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1215 | 557 | 0.541 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2923 | 1414 | 0.516 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2894 | 1414 | 0.511 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 809 | -180 | 1.222 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 138 | -32 | 1.230 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 211 | 67 | 0.681 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 133 | -38 | 1.285 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 342 | -114 | 1.333 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 201 | 72 | 0.641 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 247 | -114 | 1.459 |
| CH3 | Methyl radical | 2 | A2" | 606 | 484 | -123 | 1.254 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 419 | 185 | 0.558 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 96 | -262 | 3.734 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 862 | -274 | 1.317 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 138 | -126 | 1.917 |
| CHOCHCHCH3 | 2-Butenal | 18 | A' | 230 | 189 | -41 | 1.219 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 281 | -79 | 1.279 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 275 | -58 | 1.210 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 184 | -49 | 1.266 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 934 | -728 | 1.780 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -129 | -540 | -3.194 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 203 | -78 | 1.387 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 270 | -100 | 1.371 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 136 | 73 | 0.463 |
| C3 | carbon trimer | 3 | Πu | 63 | 142 | 78 | 0.447 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1791 | -384 | 1.215 |
| H3O+ | hydronium | 2 | A1 | 954 | 742 | -212 | 1.285 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 293 | -120 | 1.411 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 108 | -93 | 1.858 |
| GeH2 | germylene | 2 | A1 | 916 | 1955 | 1039 | 0.468 |
| GeH2 | germylene | 1 | A1 | 1856 | 910 | -946 | 2.039 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 579 | 264 | 0.544 |