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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/cc-pV(T+d)Z
Calculated values were scaled by 0.9899.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 188 | 75 | 0.602 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 73 | -20 | 1.274 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 300 | 100 | 0.667 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 931 | -264 | 1.284 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 311 | -66 | 1.214 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 118 | -70 | 1.597 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 440 | -114 | 1.259 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 104 | -26 | 1.247 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 139 | -28 | 1.205 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 73 | -64 | 1.870 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 162 | -92 | 1.566 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 341 | -80 | 1.233 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 325 | 122 | 0.625 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 812 | -172 | 1.211 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.276 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 676 | -139 | 1.206 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 81 | -81 | 2.002 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3434 | 834 | 0.757 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 597 | -124 | 1.207 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 103 | -228 | 3.223 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 218 | -46 | 1.209 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 268 | -83 | 1.309 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2876 | 1396 | 0.515 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2921 | 1412 | 0.517 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2796 | 1435 | 0.487 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1220 | 562 | 0.540 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 824 | -165 | 1.200 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 138 | -32 | 1.233 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 219 | 75 | 0.659 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.324 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 214 | 85 | 0.604 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 262 | -99 | 1.376 |
| C2H | Ethynyl radical | 3 | Π | 372 | 268 | -104 | 1.387 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 348 | 114 | 0.672 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 105 | -253 | 3.417 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 879 | -257 | 1.292 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 161 | -103 | 1.635 |
| C6H6 | 2,4-Hexadiyne | 5 | A1' | 554 | 971 | 417 | 0.571 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 283 | -77 | 1.271 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 216 | -49 | 1.224 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 147 | 84 | 0.429 |
| H3O+ | hydronium | 2 | A1 | 954 | 730 | -225 | 1.308 |
| B2H6 | Diborane | 14 | B2u | 368 | 267 | -101 | 1.377 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 119 | 68 | 0.429 |