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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(T)=FULL/6-31G*
Calculated values were scaled by 0.9707.

Species Name mode Symmetry Experiment Theory difference ratio
C2H2 Acetylene 4 Πg 612 348 -264 1.760
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.429
CH2D2 methane-d2 6 B1 3013 2285 -728 1.319
CH2D2 methane-d2 8 B2 2234 3084 850 0.724
CH2NN diazomethane 6 B1 406 333 -73 1.221
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.652
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.362
COBr2 Carbonic dibromide 4 B1 757 501 -256 1.512
COBr2 Carbonic dibromide 6 B2 512 333 -179 1.536
GeO2 Germanium dioxide 3 Πu 196 120 -75 1.629
CH3OH Methyl alcohol 12 A" 200 339 139 0.591
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 115 -56 1.483
CH3 Methyl radical 2 A2" 606 421 -185 1.439
C2Cl2+ dichloroacetylene cation 5 Πu 233 170 -63 1.369
NCl3 nitrogen trichloride 4 E 257 621 364 0.414
OH- hydroxide anion 1 Σ 3738 3296 -443 1.134
SiH- silicon monohydride anion 1 Σ 2175 1759 -416 1.236
SiH- silicon monohydride anion 1 Σ 2175 1759 -416 1.236
SiH- silicon monohydride anion 1 Σ 2175 1759 -416 1.236
SiH- silicon monohydride anion 1 Σ 2175 1759 -416 1.236
AsH3+ Arsine cation 2 A1 452 655 203 0.690
N2O Nitrous oxide 1 Σ 2224 2666 442 0.834
N2O Nitrous oxide 3 Π 589 402 -187 1.463
Cl3- trichloride anion 2 Σu 327 264 -63 1.238
GeH2 germylene 1 A1 1856 898 -958 2.066
GeH2 germylene 2 A1 916 1742 826 0.526
C3 carbon trimer 3 Πu 63 98 35 0.644
Mg2 Magnesium diatomic 1 Σg 51 18 -33 2.883
PO Phosphorus monoxide 1 Σ 1233 1021 -213 1.208
PO Phosphorus monoxide 1 Σ 1233 1022 -212 1.207
PO Phosphorus monoxide 1 Σ 1233 1021 -213 1.208
PO Phosphorus monoxide 1 Σ 1233 1022 -212 1.207
SF5Cl sulfur chloropentafluoride 5 B1 625 459 -166 1.361
SF5Cl sulfur chloropentafluoride 7 B2 505 314 -191 1.611
SF5Cl sulfur chloropentafluoride 11 E 397 246 -151 1.615
H3+ hydrogen trimer cation 2 E' 2521 2068 -454 1.219
H2POH Phosphinous acid 9 A" 375 252 -124 1.491
H2OH2O water dimer 11 A" 108 158 50 0.684