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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
PBEPBEultrafine/6-31G*
Calculated values were scaled by 0.9835.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 253 | -108 | 1.428 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 273 | -87 | 1.321 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 454 | -95 | 1.208 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 489 | -100 | 1.204 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 319 | -86 | 1.268 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 550 | -136 | 1.248 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 82 | -18 | 1.225 |
| C3 | carbon trimer | 3 | Πu | 63 | 109 | 46 | 0.581 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 210 | -113 | 1.537 |
| B2H6 | Diborane | 14 | B2u | 368 | 294 | -74 | 1.251 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 103 | 52 | 0.496 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 185 | -42 | 1.226 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 140 | -46 | 1.327 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 46 | -31 | 1.675 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 262 | -64 | 1.243 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.297 |
| CHONH2 | formamide | 12 | A" | 289 | 72 | -216 | 3.992 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 129 | -37 | 1.286 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 48 | -20 | 1.403 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 522 | -110 | 1.210 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 844 | -189 | 1.224 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 341 | -80 | 1.235 |
| NH2CN | cyanamide | 5 | A' | 408 | 588 | 180 | 0.693 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 773 | -211 | 1.272 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 1010 | -218 | 1.216 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 138 | -29 | 1.214 |
| C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 413 | -95 | 1.229 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 143 | -111 | 1.778 |
| C4H2 | Diacetylene | 8 | Πu | 630 | 503 | -127 | 1.253 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 67 | -95 | 2.403 |
| C3H6O | Oxetane | 18 | B1 | 90 | 34 | -55 | 2.609 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 123 | 62 | 0.494 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.479 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 256 | -95 | 1.373 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2846 | 1485 | 0.478 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1208 | 550 | 0.544 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 870 | -266 | 1.306 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 163 | -101 | 1.621 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 201 | -132 | 1.656 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 665 | 213 | 0.679 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 313 | -77 | 1.244 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 187 | -78 | 1.416 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 60 | -33 | 1.559 |
| C2H2 | Acetylene | 4 | Πg | 612 | 444 | -168 | 1.378 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 430 | -124 | 1.288 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 84 | -18 | 1.218 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 185 | -79 | 1.427 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2899 | 1390 | 0.520 |
| C6H10 | 2-Hexyne | 25 | A' | 115 | 95 | -20 | 1.208 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 139 | -31 | 1.219 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 113 | -75 | 1.666 |
| C5H12 | Pentane | 23 | A2 | 131 | 108 | -23 | 1.213 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3447 | 847 | 0.754 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 253 | -75 | 1.295 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 673 | -142 | 1.211 |
| C3H6O | Oxetane | 12 | A2 | 986 | 813 | -173 | 1.214 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 208 | 79 | 0.621 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 107 | -251 | 3.330 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 353 | -89 | 1.252 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 180 | -38 | 1.213 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 258 | -112 | 1.432 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 179 | 66 | 0.632 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 347 | 147 | 0.577 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 949 | -246 | 1.259 |
| CH3 | Methyl radical | 2 | A2" | 606 | 459 | -148 | 1.323 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 446 | 212 | 0.525 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 171 | -57 | 1.330 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 256 | -72 | 1.283 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 139 | 76 | 0.455 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 295 | -60 | 1.204 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 312 | -66 | 1.211 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 520 | -120 | 1.231 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 585 | -136 | 1.233 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 99 | -232 | 3.328 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2881 | 1401 | 0.514 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 205 | -51 | 1.251 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 161 | -97 | 1.604 |