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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 LSDA/aug-cc-pVTZ
Calculated values were scaled by 1.0111.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 293 93 0.683
CBr2F2 Methane, dibromodifluoro- 3 A1 140 345 205 0.406
COBr2 Carbonic dibromide 6 B2 512 351 -161 1.458
COBr2 Carbonic dibromide 4 B1 757 522 -235 1.449
CH2D2 methane-d2 6 B1 3013 2321 -692 1.298
CH2D2 methane-d2 8 B2 2234 3135 901 0.713
HClO4 perchloric acid 12 A" 191 156 -35 1.223
BF3+ boron trifluoride cation 3 E' 1662 1252 -410 1.327
BF3+ boron trifluoride cation 4 E' 411 267 -144 1.538
C3 carbon trimer 3 Πu 63 -91 -154 -0.699
H2OH2O water dimer 12 A" 88 158 70 0.558
SF5Cl sulfur chloropentafluoride 5 B1 625 470 -155 1.329
SF5Cl sulfur chloropentafluoride 7 B2 505 315 -190 1.604
GeH2 germylene 1 A1 1856 901 -955 2.059
GeH2 germylene 2 A1 916 1890 974 0.485
SF5Cl sulfur chloropentafluoride 11 E 397 251 -146 1.581
H2OH2O water dimer 6 A' 311 466 155 0.667
H2OH2O water dimer 7 A' 143 270 127 0.529
H2OH2O water dimer 8 A' 103 195 92 0.528
H2OH2O water dimer 10 A" 523 794 271 0.659
H2OH2O water dimer 11 A" 108 162 54 0.667
Mg2 Magnesium diatomic 1 Σg 51 122 71 0.420
H2POH Phosphinous acid 9 A" 375 262 -114 1.434