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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/cc-pVDZ
Calculated values were scaled by 0.9594.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 332 132 0.603
CH3OH Methyl alcohol 12 A" 200 332 132 0.602
CH3OH Methyl alcohol 12 A" 200 332 132 0.603
CH3OH Methyl alcohol 12 A" 200 332 132 0.602
HCN+ hydrogen cyanide cation 3 Π 760 1104 344 0.689
CBr2F2 Methane, dibromodifluoro- 3 A1 140 329 189 0.425
C6H4O2 parabenzoquinone 30 B3u 109 86 -23 1.263
C5H8 Cyclopentene 18 A' 254 172 -82 1.475
CH2NN diazomethane 6 B1 406 336 -70 1.208
C4H6O2 2,3-Butanedione 21 Bg 240 121 -119 1.984
NH2CN cyanamide 5 A' 408 725 317 0.562
CH3SSCH3 Disulfide, dimethyl 13 A 117 93 -24 1.259
COBr2 Carbonic dibromide 6 B2 512 339 -173 1.510
COBr2 Carbonic dibromide 4 B1 757 502 -255 1.507
CH2D2 methane-d2 6 B1 3013 2262 -751 1.332
CH2D2 methane-d2 8 B2 2234 3054 820 0.731
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.682
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 337 -119 1.353
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 118 -53 1.452
NaOH sodium hydroxide 3 Π 300 226 -74 1.326
CH3 Methyl radical 2 A2" 606 387 -219 1.566
CH3 Methyl radical 2 A2" 606 387 -219 1.566
CH3 Methyl radical 2 A2" 606 387 -219 1.566
CH3 Methyl radical 2 A2" 606 387 -219 1.566
CH2OH Hydroxymethyl radical 9 A 234 435 201 0.538
C2H5 Ethyl radical 9 A' 528 430 -99 1.229
OH- hydroxide anion 1 Σ 3738 3295 -444 1.135
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.298
HClO4 perchloric acid 12 A" 191 146 -45 1.310
BF3+ boron trifluoride cation 3 E' 1662 565 -1097 2.943
BF3+ boron trifluoride cation 4 E' 411 -1069 -1480 -0.384
MgF2 Magnesium fluoride 3 Πu 165 134 -31 1.235
FOOF Perfluoroperoxide 1 A 1210 979 -231 1.236
AsH3+ Arsine cation 2 A1 452 675 223 0.670
BrF5 bromine pentafluoride 6 B2 281 225 -56 1.248
Li2O dilithium oxide 3 Πu 112 86 -26 1.303
MgOH magnesium hydroxide 3 Π 188 101 -87 1.870
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.437
SiH- silicon monohydride anion 1 Σ 2175 1734 -441 1.254
SiH- silicon monohydride anion 1 Σ 2175 1734 -441 1.254
SiH- silicon monohydride anion 1 Σ 2175 1734 -441 1.254
SiH- silicon monohydride anion 1 Σ 2175 1734 -441 1.254
SF5Cl sulfur chloropentafluoride 5 B1 625 453 -172 1.379
SF5Cl sulfur chloropentafluoride 7 B2 505 318 -187 1.587
SF5Cl sulfur chloropentafluoride 11 E 397 251 -146 1.582
GeH2 germylene 1 A1 1856 922 -934 2.013
GeH2 germylene 2 A1 916 1866 950 0.491
ClOO chloroperoxy radical 1 A' 1443 1077 -366 1.339
ClOO chloroperoxy radical 2 A' 414 687 274 0.602
ClOO chloroperoxy radical 3 A' 201 413 212 0.488
Cl3- trichloride anion 2 Σu 327 246 -81 1.329
H2POH Phosphinous acid 9 A" 375 234 -141 1.604
H2OH2O water dimer 11 A" 108 164 56 0.660
H2OH2O water dimer 11 A" 108 164 56 0.660
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.657
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.656
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.657
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.656