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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/6-311G*
Calculated values were scaled by 0.8556.

Species Name mode Symmetry Experiment Theory difference ratio
CuO Copper Monoxide 1 Σ 640 473 -167 1.352
COBr2 Carbonic dibromide 6 B2 512 338 -174 1.516
COBr2 Carbonic dibromide 4 B1 757 492 -265 1.539
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 95 -23 1.240
C6H5O phenoxy radical 6 A1 1397 1122 -275 1.245
CH2OH Hydroxymethyl radical 8 A 482 811 329 0.594
CH2OH Hydroxymethyl radical 9 A 234 371 137 0.630
C2H Ethynyl radical 3 Π 372 627 255 0.593
C2Cl2+ dichloroacetylene cation 5 Πu 233 181 -52 1.290
ZnCl Zinc monochloride 1 Σ 391 266 -124 1.467
H2CN H2CN 2 A1 1725 1393 -333 1.239
CH2CHO Vinyloxy radical 12 A" 404 328 -76 1.231
C2H3+ vinyl cation 2 A1 2217 2753 536 0.805
C3H3 Propargyl radical 7 B1 490 404 -86 1.213
HS2 Thiosulfeno radical 3 A' 596 487 -109 1.225
C4 Carbon tetramer 3 Σu 1549 1172 -376 1.321
S3- Sulfur trimer anion 3 B2 594 384 -210 1.547
CuH Copper monohydride 1 Σ 1941 1421 -520 1.366
CuH Copper monohydride 1 Σ 1941 1421 -520 1.366
CuH Copper monohydride 1 Σ 1941 1421 -520 1.366
CuH Copper monohydride 1 Σ 1941 1421 -520 1.366
SiH- silicon monohydride anion 1 Σ 2175 1615 -560 1.346
SiCl Clorosilylidyne 1 Σ 536 442 -94 1.212
NBr nitrogen monobromide 1 Σ 692 511 -181 1.355
ZnH Zinc monohydride 1 Σ 1608 988 -620 1.627
ZnCN Zinc monocyanide 2 Σ 418 348 -70 1.202
GeCl Germanium monochloride 1 Σ 408 330 -78 1.235
AlO Aluminum monoxide 1 Σ 979 680 -299 1.440
CaCl calcium monochloride 1 Σ 368 299 -68 1.229
BrO Bromine monoxide 1 Σ 726 522 -204 1.390
SCN thiocyanato radical 2 Σ 762 625 -137 1.220
ClOO chloroperoxy radical 1 A' 1443 1032 -411 1.399
ClOO chloroperoxy radical 2 A' 414 662 248 0.625
ClOO chloroperoxy radical 3 A' 201 410 208 0.491
ClS2 Sulfur chloride 1 A' 662 485 -177 1.365
ZnCH3 Zinc monomethyl 6 E 315 559 244 0.563