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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

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 ROHF/cc-pVTZ
Calculated values were scaled by 0.901.

Species Name mode Symmetry Experiment Theory difference ratio
COBr2 Carbonic dibromide 4 B1 757 522 -235 1.451
COBr2 Carbonic dibromide 6 B2 512 356 -156 1.440
C2H Ethynyl radical 3 Π 372 676 305 0.550
CH3 Methyl radical 2 A2" 606 157 -450 3.868
CH3 Methyl radical 2 A2" 606 157 -450 3.868
CH3 Methyl radical 2 A2" 606 157 -450 3.868
CH3 Methyl radical 2 A2" 606 157 -450 3.868
CH2OH Hydroxymethyl radical 8 A 482 796 314 0.605
CH2OH Hydroxymethyl radical 9 A 234 360 126 0.650
C2H3+ vinyl cation 2 A1 2217 2869 652 0.773
C2Cl2+ dichloroacetylene cation 4 Πg 318 467 150 0.680
C2Cl2+ dichloroacetylene cation 5 Πu 233 190 -43 1.226
C4 Carbon tetramer 3 Σu 1549 1164 -385 1.330
N3 azide radical 3 Πu 457 659 202 0.693
S3- Sulfur trimer anion 3 B2 594 487 -107 1.219
SiH- silicon monohydride anion 1 Σ 2175 1697 -478 1.282
AlO Aluminum monoxide 1 Σ 979 706 -274 1.388
ClOO chloroperoxy radical 1 A' 1443 1079 -364 1.337
ClOO chloroperoxy radical 2 A' 414 730 316 0.567
ClOO chloroperoxy radical 3 A' 201 438 237 0.460
ClS2 Sulfur chloride 1 A' 662 536 -126 1.234