National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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
C2H4+ Ethylene cation 4 Au 84 -307 -391 -0.274
CHONH2 formamide 12 A" 289 -126 -415 -2.284
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.428
CF2CCl2 difluorodichloroethylene 7 B1 1327 546 -781 2.428
CF2CCl2 difluorodichloroethylene 8 B1 989 304 -685 3.248
CF2CCl2 difluorodichloroethylene 11 B2 564 436 -128 1.293
CF2CCl2 difluorodichloroethylene 12 B2 323 175 -148 1.844
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 508 157 0.692
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 324 -885 3.728
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 395 -138 1.350
C3H6O Oxetane 18 B1 90 -50 -140 -1.793
HCNO fulminic acid 5 Π 224 -214 -438 -1.046
GeH3CH3 methyl germane 11 E 848 2974 2126 0.285
GeH3CH3 methyl germane 12 E 506 1395 889 0.363
CH3 Methyl radical 2 A2" 606 471 -136 1.288
CH2OH Hydroxymethyl radical 9 A 234 409 175 0.572
C6H6 Trimethylenecycopropane 3 A1' 1422 739 -683 1.924
CHCl2 dichloromethyl radical 4 A' 190 286 96 0.664
CH3CSCH3 Thioacetone 17 B1 153 81 -72 1.882
SF5 Sulfur pentafluoride 7 E 818 528 -290 1.548
SF5Cl sulfur chloropentafluoride 3 A1 602 383 -219 1.574
SF5Cl sulfur chloropentafluoride 8 E 909 610 -299 1.489
SF5Cl sulfur chloropentafluoride 11 E 397 253 -144 1.566
Cl3- trichloride anion 2 Σu 327 257 -70 1.271
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