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 MP2=FULL/cc-pV(T+d)Z
Calculated values were scaled by 0.9481.

Species Name mode Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 1 Σ 3050 3511 461 0.869
HCN+ hydrogen cyanide cation 2 Σ 1800 2699 899 0.667
CH3COOCH3 methyl acetate 27 A" 110 66 -44 1.675
C4H9N Pyrrolidine 36 A" 65 49 -16 1.335
C5H8 Cyclopentene 18 A' 254 179 -75 1.416
CH2NN diazomethane 6 B1 406 227 -179 1.788
C2H3NO3 Oxamic acid 3 A' 2600 3454 854 0.753
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.423
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
CO+ carbon monoxide cation 1 Σ 2214 2727 513 0.812
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.679
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
CN Cyano radical 1 Σ 2069 2757 689 0.750
C2H Ethynyl radical 2 Σ 1841 2403 562 0.766
C2H Ethynyl radical 3 Π 372 778 407 0.477
CH3OO methylperoxy radical 12 A" 170 122 -48 1.394
O2+ diatomic oxygen cation 1 Σg 1906 1445 -461 1.319
OClO Chlorine dioxide 3 B2 1110 2259 1149 0.491
N2O3 Dinitrogen trioxide 9 A" 63 161 98 0.391
C3 carbon trimer 3 Πu 63 179 115 0.355
SiP Silicon monophosphide 1 Σ 616 1055 439 0.584
PS phosphorus sulfide 1 Σ 739 1136 397 0.651
AlO Aluminum monoxide 1 Σ 979 399 -581 2.455
SCN thiocyanato radical 1 Σ 1942 2372 430 0.819
ClOO chloroperoxy radical 2 A' 414 1052 639 0.393
ClOO chloroperoxy radical 3 A' 201 475 274 0.424
H2POH Phosphinous acid 9 A" 375 257 -118 1.460