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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/6-31+G**
Calculated values were scaled by 0.8559.

Species Name mode Symmetry Experiment Theory difference ratio
COBr2 Carbonic dibromide 6 B2 512 341 -171 1.500
C2H Ethynyl radical 3 Π 372 633 261 0.587
COBr2 Carbonic dibromide 4 B1 757 510 -247 1.485
C2H5 Ethyl radical 9 A' 528 435 -93 1.214
CuO Copper Monoxide 1 Σ 640 471 -169 1.358
S3- Sulfur trimer anion 3 B2 594 423 -171 1.403
CuH Copper monohydride 1 Σ 1941 1424 -518 1.364
CuH Copper monohydride 1 Σ 1941 1424 -518 1.364
CuH Copper monohydride 1 Σ 1941 1424 -518 1.364
CuH Copper monohydride 1 Σ 1941 1424 -518 1.364
CH2OH Hydroxymethyl radical 8 A 482 767 285 0.628
CH2OH Hydroxymethyl radical 9 A 234 347 113 0.674
C2H3+ vinyl cation 2 A1 2217 2754 537 0.805
CH3 Methyl radical 2 A2" 606 193 -413 3.139
CH3 Methyl radical 2 A2" 606 193 -413 3.139
CH3 Methyl radical 2 A2" 606 193 -413 3.139
CH3 Methyl radical 2 A2" 606 193 -413 3.139
NBr nitrogen monobromide 1 Σ 692 526 -166 1.315
CaCl calcium monochloride 1 Σ 368 292 -76 1.260
BrO Bromine monoxide 1 Σ 726 561 -165 1.294
ClOO chloroperoxy radical 1 A' 1443 1026 -417 1.407
ClOO chloroperoxy radical 2 A' 414 686 273 0.603
ClOO chloroperoxy radical 3 A' 201 411 210 0.490
C2Cl2+ dichloroacetylene cation 5 Πu 233 174 -59 1.340
H2CN H2CN 2 A1 1725 1401 -324 1.231
GeCl Germanium monochloride 1 Σ 408 329 -78 1.238
C4 Carbon tetramer 3 Σu 1549 1220 -329 1.270
CH2CHO Vinyloxy radical 12 A" 404 326 -78 1.240
SiH- silicon monohydride anion 1 Σ 2175 1681 -494 1.294
SCN thiocyanato radical 2 Σ 762 625 -137 1.219
AlN Aluminum nitride 1 Σ 747 600 -147 1.244
ClS2 Sulfur chloride 1 A' 662 508 -154 1.304
ZnCH3 Zinc monomethyl 6 E 315 548 233 0.575
AlO Aluminum monoxide 1 Σ 979 653 -326 1.499