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 PBEPBE/6-311+G(3df,2p)
Calculated values were scaled by 0.9918.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 182 69 0.622
CH3CONH2 Acetamide 20 A 259 191 -67 1.352
CH3COOH Acetic acid 18 A" 93 62 -31 1.511
C2H6O2S Dimethyl sulfone 20 B1 262 208 -54 1.262
CH3COCl Acetyl Chloride 15 A" 166 129 -37 1.285
C2H2O2 Ethanedial 7 Au 127 105 -22 1.213
C5H8 Cyclopentene 18 A' 254 142 -112 1.783
C4H4N2 Pyridazine 13 A2 421 342 -79 1.231
C5H12 Propane, 2,2-dimethyl- 12 T1 203 306 103 0.664
C2H3NO3 Oxamic acid 3 A' 2600 3470 870 0.749
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 16 A" 984 793 -191 1.242
C2H3NO3 Oxamic acid 17 A" 815 657 -158 1.241
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.573
C3O2 Carbon suboxide 7 Πu 61 48 -13 1.261
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.213
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.229
CH3ONO Methyl nitrite 15 A" 186 153 -33 1.213
NaOH sodium hydroxide 3 Π 300 94 -206 3.193
CH2OH Hydroxymethyl radical 9 A 234 400 166 0.585
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 870 -266 1.306
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 152 -112 1.734
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 102 -256 3.510
C4H6 Methylenecyclopropane 17 B1 360 275 -85 1.309
BrF3 Bromine trifluoride 3 A1 242 200 -42 1.210
PCl5 Phosphorus pentachloride 2 A1' 370 266 -104 1.393
PCl5 Phosphorus pentachloride 7 E' 100 81 -19 1.235
N2O4 Dinitrogen tetroxide 9 B2u 265 187 -78 1.416
ClOO chloroperoxy radical 3 A' 201 293 92 0.687
Mg2 Magnesium diatomic 1 Σg 51 102 51 0.500