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 HF/aug-cc-pVQZ
Calculated values were scaled by 0.9085.

Species Name mode Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 Au 84 348 264 0.242
CHONH2 formamide 12 A" 289 196 -93 1.475
C2H2N4 sym-tetrazine 18 B3u 254 369 115 0.687
C2H Ethynyl radical 3 Π 372 555 184 0.669
C2H+ Ethynyl cation 3 Π 550 855 306 0.643
CH3 Methyl radical 2 A2" 606 377 -229 1.607
CH2OH Hydroxymethyl radical 8 A 482 693 211 0.695
CH2OH Hydroxymethyl radical 9 A 234 365 131 0.642
C2H3+ vinyl cation 2 A1 2217 2893 676 0.766
NS Mononitrogen monosulfide 1 Σ 1219 851 -367 1.432
VO Vanadium monoxide 1 Σ 1011 528 -484 1.916
SiP Silicon monophosphide 1 Σ 616 430 -186 1.432
PS phosphorus sulfide 1 Σ 739 495 -244 1.493
BH3CO Borane carbonyl 4 A1 691 508 -183 1.361
AlO Aluminum monoxide 1 Σ 979 727 -252 1.347
C2H4O4 Formic acid dimer 13 Au 1050 68 -982 15.441
C2H4O4 Formic acid dimer 24 Bu 268 197 -71 1.359
PN+ phosphorus nitride cation 1 Σ 1200 764 -436 1.571
H2POH Phosphinous acid 9 A" 375 260 -115 1.444
Mg2 Magnesium diatomic 1 Σg 51 2 -49 20.755
NNS Nitrogen sulfide 2 Σ 752 551 -201 1.366
CH3BO Borane, methyloxo- 7 E 897 1428 531 0.628