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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)/cc-pVDZ
Calculated values were scaled by 0.9788.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 340 140 0.587
CBr2F2 Methane, dibromodifluoro- 3 A1 140 331 191 0.424
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.501
COBr2 Carbonic dibromide 6 B2 512 339 -173 1.510
CH2D2 methane-d2 6 B1 3013 2302 -711 1.309
CH2D2 methane-d2 8 B2 2234 3107 873 0.719
CH2NN diazomethane 6 B1 406 264 -142 1.536
GeH3CH3 methyl germane 4 A1 843 2988 2145 0.282
GeH3CH3 methyl germane 5 A1 602 2107 1505 0.286
GeH3CH3 methyl germane 8 E 2084 3084 1000 0.676
GeH3CH3 methyl germane 9 E 1428 2102 674 0.680
GeH3CH3 methyl germane 10 E 900 1427 527 0.631
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 334 -122 1.364
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.402
OH- hydroxide anion 1 Σ 3738 3328 -411 1.123
CH3 Methyl radical 2 A2" 606 394 -212 1.539
CH3 Methyl radical 2 A2" 606 394 -212 1.539
CH3 Methyl radical 2 A2" 606 394 -212 1.539
CH3 Methyl radical 2 A2" 606 394 -212 1.539
C2Cl2+ dichloroacetylene cation 5 Πu 233 178 -55 1.308
HClO4 perchloric acid 12 A" 191 143 -48 1.340
BF3+ boron trifluoride cation 3 E' 1662 6241 4579 0.266
BF3+ boron trifluoride cation 4 E' 411 3328 2917 0.123
MgF2 Magnesium fluoride 3 Πu 165 136 -29 1.213
FOOF Perfluoroperoxide 3 A 360 295 -65 1.221
FOOF Perfluoroperoxide 4 A 202 161 -41 1.251
Li2O dilithium oxide 3 Πu 112 91 -21 1.229
C3 carbon trimer 3 Πu 63 103 40 0.616
C5H5- cylopentadienyl anion 7 E1' 1003 3082 2079 0.325
C5H5- cylopentadienyl anion 10 E2' 1447 3056 1609 0.474
KrF2 Krypton difluoride 1 Σg 449 167 -282 2.689
KrF2 Krypton difluoride 3 Πu 235 184 -52 1.281
AsH3+ Arsine cation 2 A1 452 685 233 0.660
SiH- silicon monohydride anion 1 Σ 2175 1758 -417 1.238
SiH- silicon monohydride anion 1 Σ 2175 1757 -418 1.238
SiH- silicon monohydride anion 1 Σ 2175 1758 -417 1.238
SiH- silicon monohydride anion 1 Σ 2175 1757 -418 1.238
SF5Cl sulfur chloropentafluoride 5 B1 625 455 -170 1.373
SF5Cl sulfur chloropentafluoride 7 B2 505 318 -187 1.586
SF5Cl sulfur chloropentafluoride 11 E 397 251 -146 1.582
HOClO Chlorous acid 4 A 592 421 -171 1.406
GeH2 germylene 1 A1 1856 934 -922 1.988
GeH2 germylene 2 A1 916 1893 977 0.484
H2POH Phosphinous acid 9 A" 375 237 -138 1.585
Mg2 Magnesium diatomic 1 Σg 51 17 -34 3.059
Mg2 Magnesium diatomic 1 Σg 51 17 -34 3.059
Mg2 Magnesium diatomic 1 Σg 51 17 -34 3.059
Mg2 Magnesium diatomic 1 Σg 51 17 -34 3.059
H2OH2O water dimer 8 A' 103 150 47 0.687
H2OH2O water dimer 11 A" 108 173 65 0.623