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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-pVDZ
Calculated values were scaled by 0.8607.

Species Name mode Symmetry Experiment Theory difference ratio
C2H Ethynyl radical 3 Π 372 619 248 0.600
CH2CHO Vinyloxy radical 12 A" 404 328 -76 1.233
COBr2 Carbonic dibromide 6 B2 512 335 -177 1.528
COBr2 Carbonic dibromide 4 B1 757 493 -264 1.535
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 96 -22 1.234
C2H3+ vinyl cation 2 A1 2217 2761 544 0.803
SiH- silicon monohydride anion 1 Σ 2175 1608 -567 1.353
SiCl Clorosilylidyne 1 Σ 536 445 -91 1.204
HS2 Thiosulfeno radical 3 A' 596 495 -101 1.204
C2Cl2+ dichloroacetylene cation 5 Πu 233 182 -51 1.280
BrO Bromine monoxide 1 Σ 726 503 -223 1.445
ClS2 Sulfur chloride 1 A' 662 497 -165 1.331
CH2OH Hydroxymethyl radical 8 A 482 776 294 0.621
CH2OH Hydroxymethyl radical 9 A 234 358 124 0.653
C4 Carbon tetramer 3 Σu 1549 1184 -365 1.308
S3- Sulfur trimer anion 3 B2 594 432 -162 1.376
NBr nitrogen monobromide 1 Σ 692 495 -197 1.399
AlO Aluminum monoxide 1 Σ 979 655 -324 1.495
SCN thiocyanato radical 2 Σ 762 630 -131 1.208
ClOO chloroperoxy radical 1 A' 1443 1006 -437 1.434
ClOO chloroperoxy radical 2 A' 414 662 249 0.625
ClOO chloroperoxy radical 3 A' 201 408 207 0.493
H2CN H2CN 2 A1 1725 1388 -337 1.243
AlN Aluminum nitride 1 Σ 747 604 -143 1.237