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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/cc-pVDZ
Calculated values were scaled by 0.9473.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 328 128 0.610
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.429
COBr2 Carbonic dibromide 4 B1 757 498 -259 1.520
COBr2 Carbonic dibromide 6 B2 512 338 -174 1.513
CH2D2 methane-d2 6 B1 3013 2235 -778 1.348
CH2D2 methane-d2 8 B2 2234 3018 784 0.740
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.369
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 116 -55 1.472
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.690
CH3 Methyl radical 2 A2" 606 384 -222 1.578
CH3 Methyl radical 2 A2" 606 384 -222 1.578
CH3 Methyl radical 2 A2" 606 384 -222 1.578
CH3 Methyl radical 2 A2" 606 384 -222 1.578
HClO4 perchloric acid 12 A" 191 152 -39 1.258
MgF2 Magnesium fluoride 3 Πu 165 132 -33 1.248
FOOF Perfluoroperoxide 1 A 1210 967 -243 1.251
SF5Cl sulfur chloropentafluoride 5 B1 625 449 -176 1.391
SF5Cl sulfur chloropentafluoride 7 B2 505 316 -189 1.600
SF5Cl sulfur chloropentafluoride 11 E 397 249 -148 1.596
GeH2 germylene 1 A1 1856 911 -945 2.038
GeH2 germylene 2 A1 916 1843 927 0.497
H2POH Phosphinous acid 9 A" 375 230 -145 1.630
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.676
SiH- silicon monohydride anion 1 Σ 2175 1714 -461 1.269
Cl3- trichloride anion 2 Σu 327 246 -81 1.330
H2OH2O water dimer 11 A" 108 160 52 0.673