National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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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-pVTZ
Calculated values were scaled by 0.9486.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 292 92 0.686
HCN+ hydrogen cyanide cation 3 Π 760 2698 1938 0.282
CHONH2 formamide 12 A" 289 -126 -415 -2.284
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.428
C3H6O Oxetane 18 B1 90 -50 -140 -1.793
HCNO fulminic acid 5 Π 224 -214 -438 -1.046
COBr2 Carbonic dibromide 6 B2 512 335 -177 1.530
COBr2 Carbonic dibromide 4 B1 757 495 -262 1.531
GeH3CH3 methyl germane 11 E 848 2974 2126 0.285
GeH3CH3 methyl germane 12 E 506 1395 889 0.363
CH2OH Hydroxymethyl radical 9 A 234 409 175 0.572
CH3 Methyl radical 2 A2" 606 471 -136 1.288
CHCl2 dichloromethyl radical 4 A' 190 286 96 0.664
CH3CSCH3 Thioacetone 17 B1 153 81 -72 1.882
C2Cl2+ dichloroacetylene cation 5 Πu 233 175 -58 1.334
SF5Cl sulfur chloropentafluoride 8 E 909 610 -299 1.489
SF5Cl sulfur chloropentafluoride 3 A1 602 383 -219 1.574
SF5Cl sulfur chloropentafluoride 11 E 397 253 -144 1.566
AsH3+ Arsine cation 2 A1 452 662 210 0.683
Cl3- trichloride anion 2 Σu 327 257 -70 1.271
H2OH2O water dimer 8 A' 103 147 44 0.698
H2POH Phosphinous acid 9 A" 375 255 -120 1.473
Mg2 Magnesium diatomic 1 Σg 51 39 -12 1.313
CH3BO Borane, methyloxo- 7 E 897 1394 497 0.643