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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
QCISD/6-311G**
Calculated values were scaled by 0.9541.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C6H6 | Benzene | 8 | B2g | 703 | 488 | -215 | 1.440 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 330 | 190 | 0.424 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 53 | -22 | 1.427 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 52 | -58 | 2.116 |
| C6H5CHO | benzaldehyde | 32 | A" | 688 | 495 | -193 | 1.391 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 428 | -126 | 1.295 |
| C6H5Cl | chlorobenzene | 18 | B1 | 685 | 473 | -212 | 1.448 |
| C4H5N | Pyrrole | 16 | B1 | 475 | 386 | -88 | 1.228 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 143 | -50 | 1.347 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 166 | -88 | 1.530 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 499 | -141 | 1.284 |
| C4H2 | Diacetylene | 7 | Πg | 482 | 192 | -290 | 2.510 |
| HCNO | fulminic acid | 5 | Π | 224 | 171 | -53 | 1.311 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 260 | -91 | 1.350 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 96 | -21 | 1.217 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 24 | Bg | 217 | 177 | -40 | 1.223 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 571 | -121 | 1.212 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 216 | -84 | 1.390 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 109 | -62 | 1.562 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 152 | -181 | 2.190 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 595 | -1066 | 2.791 |
| CaF2 | Calcium difluoride | 2 | A1 | 120 | 55 | -65 | 2.183 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 137 | 74 | 0.460 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 55 | -56 | 2.025 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 355 | -254 | 1.716 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 475 | -119 | 1.251 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1768 | -407 | 1.230 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 209 | -53 | 1.254 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | A2 | 214 | 325 | 111 | 0.658 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 524 | -108 | 1.206 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 16 | -121 | 8.530 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 236 | -52 | 1.219 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 858 | -175 | 1.204 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 340 | -81 | 1.237 |
| NH2CN | cyanamide | 5 | A' | 408 | 685 | 277 | 0.595 |
| GeH2 | germylene | 1 | A1 | 1856 | 929 | -927 | 1.999 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 592 | 277 | 0.532 |
| C6H10 | 1,5-Hexadiene | 20 | Au | 649 | 541 | -108 | 1.201 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 342 | -170 | 1.499 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 344 | -115 | 1.335 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.677 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 329 | -127 | 1.388 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 234 | -127 | 1.540 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 268 | -92 | 1.344 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 621 | 268 | 0.568 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 248 | -75 | 1.303 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 154 | -110 | 1.717 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 499 | -258 | 1.517 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 139 | -31 | 1.222 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 189 | 60 | 0.684 |
| C2H+ | Ethynyl cation | 3 | Π | 550 | 785 | 236 | 0.700 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 176 | -57 | 1.325 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -1024 | -1435 | -0.401 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 298 | -93 | 1.312 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 268 | -102 | 1.383 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 165 | 52 | 0.683 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 325 | 125 | 0.615 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 945 | -250 | 1.265 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.721 |
| C5H12 | Pentane | 23 | A2 | 131 | 91 | -40 | 1.444 |
| CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 293 | -78 | 1.266 |