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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 QCISD(T)/cc-pVTZ
Calculated values were scaled by 0.9486.

Species Name mode Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 3 Π 760 2698 1938 0.282
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.428
COBr2 Carbonic dibromide 4 B1 757 495 -262 1.531
COBr2 Carbonic dibromide 6 B2 512 335 -177 1.530
CH3OH Methyl alcohol 12 A" 200 292 92 0.686
CH2D2 methane-d2 6 B1 3013 2214 -799 1.361
CH2D2 methane-d2 8 B2 2234 2992 758 0.747
GeH3CH3 methyl germane 11 E 848 2974 2126 0.285
GeH3CH3 methyl germane 12 E 506 1395 889 0.363
CH3 Methyl radical 2 A2" 606 471 -136 1.288
CH3 Methyl radical 2 A2" 606 471 -136 1.288
CH3 Methyl radical 2 A2" 606 471 -136 1.288
CH3 Methyl radical 2 A2" 606 471 -136 1.288
C2Cl2+ dichloroacetylene cation 5 Πu 233 175 -58 1.334
CH3CSCH3 Thioacetone 17 B1 153 81 -72 1.882
SiH- silicon monohydride anion 1 Σ 2175 1721 -454 1.264
SiH- silicon monohydride anion 1 Σ 2175 1721 -454 1.264
SiH- silicon monohydride anion 1 Σ 2175 1721 -454 1.264
SiH- silicon monohydride anion 1 Σ 2175 1721 -454 1.264
AsH3+ Arsine cation 2 A1 452 662 210 0.683
Cl3- trichloride anion 2 Σu 327 257 -70 1.271
SF5Cl sulfur chloropentafluoride 3 A1 602 383 -219 1.574
SF5Cl sulfur chloropentafluoride 8 E 909 610 -299 1.489
SF5Cl sulfur chloropentafluoride 11 E 397 253 -144 1.566
GeH2 germylene 1 A1 1856 896 -960 2.072
GeH2 germylene 2 A1 916 1886 970 0.486
H2POH Phosphinous acid 9 A" 375 255 -120 1.473
Mg2 Magnesium diatomic 1 Σg 51 39 -12 1.313
H2OH2O water dimer 8 A' 103 147 44 0.698