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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 CCSD/6-311G*
Calculated values were scaled by 0.9535.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 345 145 0.580
C2H5 Ethyl radical 9 A' 528 431 -97 1.225
CH3 Methyl radical 2 A2" 606 428 -179 1.417
CH3 Methyl radical 2 A2" 606 428 -179 1.417
CH3 Methyl radical 2 A2" 606 428 -179 1.417
CH3 Methyl radical 2 A2" 606 428 -179 1.417
C2H2 Acetylene 4 Πg 612 410 -202 1.493
LiOH lithium hydroxide 3 Π 257 389 132 0.659
NaOH sodium hydroxide 3 Π 300 215 -85 1.394
CH2OH Hydroxymethyl radical 9 A 234 447 213 0.524
CaOH Calcium monohydroxide 2 Σ 353 626 273 0.563
CaOH Calcium monohydroxide 3 Π 609 366 -243 1.663
Mg2 Magnesium diatomic 1 Σg 51 15 -36 3.492
Mg2 Magnesium diatomic 1 Σg 51 15 -36 3.492
Mg2 Magnesium diatomic 1 Σg 51 15 -36 3.492
Mg2 Magnesium diatomic 1 Σg 51 15 -36 3.492
Al2 Aluminum diatomic 1 Σg 286 444 158 0.644