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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 4 B1 757 522 -235 1.449
COBr2 Carbonic dibromide 6 B2 512 351 -161 1.458
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
SF5Cl sulfur chloropentafluoride 11 E 397 251 -146 1.581
C3 carbon trimer 3 Πu 63 -91 -154 -0.699
SF5Cl sulfur chloropentafluoride 5 B1 625 470 -155 1.329
SF5Cl sulfur chloropentafluoride 7 B2 505 315 -190 1.604
H2POH Phosphinous acid 9 A" 375 262 -114 1.434
GeH2 germylene 1 A1 1856 901 -955 2.059
GeH2 germylene 2 A1 916 1890 974 0.485
Mg2 Magnesium diatomic 1 Σg 51 122 71 0.420
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
H2OH2O water dimer 12 A" 88 158 70 0.558