|
|
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
QCISD/6-31+G**
Calculated values were scaled by 0.9454.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3COOH | Acetic acid | 18 | A" | 93 | 69 | -24 | 1.352 |
| C2H2 | Acetylene | 4 | Πg | 612 | 443 | -169 | 1.381 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 57 | -18 | 1.326 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 45 | -65 | 2.454 |
| C6H5CHO | benzaldehyde | 32 | A" | 688 | 440 | -248 | 1.563 |
| C6H4O2 | parabenzoquinone | 23 | B3g | 3044 | 953 | -2091 | 3.194 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 423 | -131 | 1.309 |
| C6H5Cl | chlorobenzene | 18 | B1 | 685 | 445 | -239 | 1.537 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 136 | -31 | 1.230 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 149 | -44 | 1.293 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 164 | -90 | 1.550 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 160 | -33 | 1.204 |
| C6H5F | Fluorobenzene | 18 | B1 | 685 | 482 | -203 | 1.421 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 119 | 58 | 0.511 |
| C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 462 | -230 | 1.499 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 284 | 147 | 0.483 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 258 | -93 | 1.361 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 24 | Bg | 217 | 139 | -78 | 1.563 |
| C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 291 | -213 | 1.729 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 93 | -78 | 1.837 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 60 | -273 | 5.508 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 223 | -95 | 1.425 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 664 | 212 | 0.681 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 53 | -58 | 2.098 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 407 | -202 | 1.498 |
| NH2CN | cyanamide | 5 | A' | 408 | 629 | 221 | 0.649 |
| C6H10 | 1,5-Hexadiene | 20 | Au | 649 | 534 | -115 | 1.216 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 338 | -174 | 1.515 |
| C6H10 | 2-Hexyne | 38 | A" | 392 | 256 | -136 | 1.534 |
| C4N2 | 2-Butynedinitrile | 7 | Πg | 263 | 149 | -114 | 1.766 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.678 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 320 | -136 | 1.425 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 221 | -140 | 1.633 |
| C6H5O | phenoxy radical | 19 | B1 | 472 | 366 | -106 | 1.290 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 249 | -111 | 1.448 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 551 | 198 | 0.640 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 190 | -133 | 1.704 |
| GeH2 | germylene | 1 | A1 | 1856 | 919 | -937 | 2.020 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 15 | -37 | 3.516 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 432 | 146 | 0.661 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 594 | 279 | 0.530 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 216 | -46 | 1.211 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | A2 | 214 | 307 | 93 | 0.696 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 121 | -45 | 1.377 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 519 | -113 | 1.217 |
| C6H5CHO | benzaldehyde | 36 | A" | 111 | 92 | -19 | 1.202 |
| C6H4O2 | parabenzoquinone | 25 | B3g | 1211 | 722 | -489 | 1.676 |
| CH2CHCHCH2 | 1,3-Butadiene | 13 | Au | 162 | 129 | -33 | 1.259 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 53 | -84 | 2.565 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 88 | -22 | 1.244 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 838 | -195 | 1.232 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 328 | -93 | 1.282 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 302 | 102 | 0.663 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 934 | -261 | 1.279 |
| C6H4O2 | parabenzoquinone | 24 | B3g | 1374 | 813 | -561 | 1.689 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 105 | -84 | 1.799 |
| C5H12 | Pentane | 23 | A2 | 131 | 97 | -34 | 1.356 |
| C4H4N2 | Succinonitrile | 17 | Bg | 387 | 313 | -74 | 1.237 |
| C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 423 | -116 | 1.273 |
| C4H4N2 | Pyridazine | 12 | A2 | 751 | 624 | -127 | 1.204 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 505 | -109 | 1.217 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 35 | -13 | 1.391 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 108 | -132 | 2.229 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 83 | -19 | 1.223 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 100 | -164 | 2.647 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 503 | -254 | 1.505 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 222 | -48 | 1.218 |
| C6H10 | 2-Hexyne | 25 | A' | 115 | 91 | -24 | 1.270 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 139 | -31 | 1.222 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 164 | -69 | 1.421 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 211 | -62 | 1.293 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -992 | -1403 | -0.414 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 272 | -98 | 1.362 |
| GeH2 | germylene | 2 | A1 | 916 | 1936 | 1020 | 0.473 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 575 | -146 | 1.253 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 91 | -240 | 3.631 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 91 | -26 | 1.285 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 75 | -33 | 1.443 |
| C6H8 | 1,4-Cyclohexadiene | 23 | B2g | 403 | 291 | -112 | 1.386 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 569 | -123 | 1.217 |
| C6H5O | phenoxy radical | 18 | B1 | 635 | 517 | -118 | 1.229 |
| CH3 | Methyl radical | 2 | A2" | 606 | 458 | -148 | 1.324 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 388 | -102 | 1.262 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 578 | -1083 | 2.874 |
| O3 | Ozone | 3 | B2 | 1042 | 812 | -230 | 1.283 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 120 | 57 | 0.525 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1794 | -381 | 1.213 |
| C6H6 | Benzene | 8 | B2g | 703 | 404 | -299 | 1.739 |
| CH3CCH | propyne | 10 | E | 328 | 251 | -77 | 1.309 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 325 | 185 | 0.430 |
| C6H5Cl | chlorobenzene | 19 | B1 | 467 | 386 | -81 | 1.211 |
| C4H5N | Pyrrole | 16 | B1 | 475 | 378 | -96 | 1.254 |
| C2Cl4 | Tetrachloroethylene | 7 | B2g | 512 | 296 | -216 | 1.728 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 481 | -159 | 1.330 |
| NH2CN | cyanamide | 9 | A" | 435 | 351 | -84 | 1.240 |