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/cc-pVQZ
Calculated values were scaled by 0.9084.

Species Name mode Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 Au 84 352 268 0.239
CHONH2 formamide 12 A" 289 173 -116 1.673
C2H2N4 sym-tetrazine 18 B3u 254 370 116 0.686
NH2CN cyanamide 5 A' 408 614 206 0.665
C6H4 Benzyne 24 B2 472 299 -173 1.580
HCNO fulminic acid 5 Π 224 548 324 0.409
CH3NC methyl isocyanide 8 E 263 386 123 0.682
C2H Ethynyl radical 3 Π 372 555 184 0.669
C2H+ Ethynyl cation 3 Π 550 855 305 0.643
CH3 Methyl radical 2 A2" 606 373 -233 1.626
CH2OH Hydroxymethyl radical 8 A 482 699 217 0.689
CH2OH Hydroxymethyl radical 9 A 234 363 129 0.645
ClCO carbonyl monochloride 3 A' 335 247 -87 1.353
C2H3+ vinyl cation 2 A1 2217 2892 675 0.766
CH3CO Acetyl radical 4 A' 1420 2957 1537 0.480
FOOF Perfluoroperoxide 2 A 630 1043 413 0.604
FOOF Perfluoroperoxide 3 A 360 520 160 0.693
FOOF Perfluoroperoxide 5 B 614 1036 422 0.593
NS Mononitrogen monosulfide 1 Σ 1219 851 -368 1.432
VO Vanadium monoxide 1 Σ 1011 530 -482 1.910
SiP Silicon monophosphide 1 Σ 616 430 -186 1.433
PS phosphorus sulfide 1 Σ 739 495 -245 1.494
BH3CO Borane carbonyl 4 A1 691 507 -184 1.362
SO+ sulfur monoxide cation 1 Σ 1360 888 -472 1.531
AlO Aluminum monoxide 1 Σ 979 730 -249 1.341
C2H4O4 Formic acid dimer 13 Au 1050 68 -982 15.492
C2H4O4 Formic acid dimer 24 Bu 268 198 -70 1.353
ClOO chloroperoxy radical 2 A' 414 705 291 0.587
ClOO chloroperoxy radical 3 A' 201 436 235 0.462
PN+ phosphorus nitride cation 1 Σ 1200 764 -436 1.570
H2POH Phosphinous acid 9 A" 375 262 -113 1.430
Mg2 Magnesium diatomic 1 Σg 51 2 -49 20.771
NNS Nitrogen sulfide 2 Σ 752 551 -201 1.365
CH3BO Borane, methyloxo- 7 E 897 1428 531 0.628