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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/6-31G**
Calculated values were scaled by 0.8546.

Species Name mode Symmetry Experiment Theory difference ratio
COBr2 Carbonic dibromide 6 B2 512 332 -180 1.542
COBr2 Carbonic dibromide 4 B1 757 493 -264 1.535
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 93 -25 1.273
C2H Ethynyl radical 3 Π 372 638 266 0.583
C2Cl2+ dichloroacetylene cation 5 Πu 233 174 -59 1.341
C2H3+ vinyl cation 2 A1 2217 2751 534 0.806
CH2OH Hydroxymethyl radical 8 A 482 794 312 0.607
CH2OH Hydroxymethyl radical 9 A 234 348 114 0.672
CH2CHO Vinyloxy radical 12 A" 404 328 -76 1.233
ZnCN Zinc monocyanide 3 Π 212 152 -60 1.395
ZnCl Zinc monochloride 1 Σ 391 323 -68 1.209
SCN thiocyanato radical 2 Σ 762 629 -133 1.212
H2CN H2CN 2 A1 1725 1395 -330 1.236
GeCl Germanium monochloride 1 Σ 408 327 -80 1.245
MgOH magnesium hydroxide 3 Π 188 124 -64 1.520
ClS2 Sulfur chloride 1 A' 662 511 -151 1.295
CuH Copper monohydride 1 Σ 1941 1523 -418 1.274
CuH Copper monohydride 1 Σ 1941 1523 -418 1.274
CuH Copper monohydride 1 Σ 1941 1523 -418 1.274
CuH Copper monohydride 1 Σ 1941 1523 -418 1.274
AlO Aluminum monoxide 1 Σ 979 685 -295 1.431
CaCl calcium monochloride 1 Σ 368 296 -71 1.241
BrO Bromine monoxide 1 Σ 726 545 -181 1.332
ClOO chloroperoxy radical 1 A' 1443 1024 -419 1.410
ClOO chloroperoxy radical 2 A' 414 685 271 0.604
ClOO chloroperoxy radical 3 A' 201 411 210 0.490
C4 Carbon tetramer 3 Σu 1549 1232 -317 1.257
NBr nitrogen monobromide 1 Σ 692 508 -184 1.363
ZnCH3 Zinc monomethyl 6 E 315 551 236 0.572
S3- Sulfur trimer anion 3 B2 594 443 -151 1.341
SiH- silicon monohydride anion 1 Σ 2175 1655 -520 1.315