return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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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
C2H4+ Ethylene cation 4 Au 84 -270 -354 -0.312
CHONH2 formamide 12 A" 289 -274 -563 -1.053
CBr2F2 Methane, dibromodifluoro- 3 A1 140 321 181 0.436
CF2CCl2 difluorodichloroethylene 7 B1 1327 547 -780 2.426
CF2CCl2 difluorodichloroethylene 8 B1 989 303 -686 3.266
CF2CCl2 difluorodichloroethylene 11 B2 564 436 -128 1.293
CF2CCl2 difluorodichloroethylene 12 B2 323 175 -148 1.850
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.747
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 329 -880 3.671
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 394 -139 1.351
C3H6O Oxetane 18 B1 90 -35 -125 -2.572
HCNO fulminic acid 5 Π 224 -340 -564 -0.658
SiF2+ Silicon difluoride cation 2 A1 350 261 -89 1.341
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
GeH3CH3 methyl germane 10 E 900 1389 489 0.648
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
C2H Ethynyl radical 3 Π 372 244 -128 1.525
CH3 Methyl radical 2 A2" 606 383 -223 1.582
CH2OH Hydroxymethyl radical 9 A 234 436 202 0.537
CHCl2 dichloromethyl radical 4 A' 190 288 98 0.660
HClO4 perchloric acid 12 A" 191 137 -54 1.396
Li2O dilithium oxide 3 Πu 112 87 -24 1.279
FO Oxygen monofluoride 1 Σ 1053 801 -252 1.314
TiO Titanium monoxide 1 Σ 1009 2212 1203 0.456
KrF2 Krypton difluoride 1 Σg 449 229 -220 1.958
SiH- silicon monohydride anion 1 Σ 2175 1709 -466 1.272
SF5Cl sulfur chloropentafluoride 5 B1 625 442 -183 1.413
SF5Cl sulfur chloropentafluoride 7 B2 505 309 -196 1.632
SF5Cl sulfur chloropentafluoride 11 E 397 244 -153 1.627
BrF+ bromine fluoride cation 1 Σ 750 590 -160 1.271
HOClO Chlorous acid 4 A 592 416 -175 1.422
H2OH2O water dimer 11 A" 108 168 60 0.643
H2POH Phosphinous acid 9 A" 375 231 -144 1.626
Mg2 Magnesium diatomic 1 Σg 51 16 -35 3.150
CH3BO Borane, methyloxo- 7 E 897 1384 487 0.648