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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-pVDZ
Calculated values were scaled by 0.9531.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 332 132 0.603
HCN+ hydrogen cyanide cation 3 Π 760 2062 1302 0.369
C2H2 Acetylene 4 Πg 612 501 -111 1.221
CBr2F2 Methane, dibromodifluoro- 3 A1 140 321 181 0.436
COBr2 Carbonic dibromide 4 B1 757 490 -267 1.544
COBr2 Carbonic dibromide 6 B2 512 329 -183 1.556
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.691
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 325 -131 1.401
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 119 -52 1.441
CH2D2 methane-d2 6 B1 3013 2241 -772 1.345
CH2D2 methane-d2 8 B2 2234 3025 791 0.738
GeH3CH3 methyl germane 10 E 900 1389 489 0.648
GeH3CH3 methyl germane 4 A1 843 2909 2066 0.290
GeH3CH3 methyl germane 5 A1 602 2051 1449 0.293
GeH3CH3 methyl germane 8 E 2084 3003 919 0.694
GeH3CH3 methyl germane 9 E 1428 2047 619 0.698
OH- hydroxide anion 1 Σ 3738 3238 -500 1.155
C2Cl2+ dichloroacetylene cation 5 Πu 233 173 -60 1.346
CH3 Methyl radical 2 A2" 606 383 -223 1.582
CH3 Methyl radical 2 A2" 606 383 -223 1.582
CH3 Methyl radical 2 A2" 606 383 -223 1.582
CH3 Methyl radical 2 A2" 606 383 -223 1.582
HClO4 perchloric acid 12 A" 191 137 -54 1.396
F2 Fluorine diatomic 1 Σg 917 751 -166 1.221
HClO4 perchloric acid 7 A' 548 453 -95 1.211
BF3+ boron trifluoride cation 3 E' 1662 26699 25037 0.062
BF3+ boron trifluoride cation 4 E' 411 21448 21037 0.019
FOOF Perfluoroperoxide 4 A 202 161 -41 1.251
AsH3+ Arsine cation 2 A1 452 666 214 0.678
MgF2 Magnesium fluoride 3 Πu 165 132 -33 1.247
KrF2 Krypton difluoride 1 Σg 449 229 -220 1.958
KrF2 Krypton difluoride 3 Πu 235 187 -48 1.259
SiH- silicon monohydride anion 1 Σ 2175 1710 -465 1.272
SiH- silicon monohydride anion 1 Σ 2175 1709 -466 1.272
SiH- silicon monohydride anion 1 Σ 2175 1710 -465 1.272
SiH- silicon monohydride anion 1 Σ 2175 1709 -466 1.272
Li2O dilithium oxide 3 Πu 112 87 -24 1.279
SF5Cl sulfur chloropentafluoride 11 E 397 244 -153 1.627
S3 Sulfur trimer 2 A1 281 233 -48 1.205
SF5Cl sulfur chloropentafluoride 5 B1 625 442 -183 1.413
SF5Cl sulfur chloropentafluoride 7 B2 505 309 -196 1.632
BrF+ bromine fluoride cation 1 Σ 750 590 -160 1.271
HOClO Chlorous acid 4 A 592 416 -175 1.422
GeH2 germylene 1 A1 1856 909 -947 2.042
GeH2 germylene 2 A1 916 1843 927 0.497
BrO Bromine monoxide 1 Σ 726 586 -140 1.239
OBrO OBrO 1 A1 799 655 -144 1.220
Mg2 Magnesium diatomic 1 Σg 51 16 -35 3.150
H2OH2O water dimer 11 A" 108 169 61 0.639
H2POH Phosphinous acid 9 A" 375 231 -144 1.626