National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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 LSDA/cc-pV(T+d)Z
Calculated values were scaled by 0.9899.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 188 75 0.602
CH3COOH Acetic acid 18 A" 93 73 -20 1.274
CH3OH Methyl alcohol 12 A" 200 300 100 0.667
CH3OCHO methyl formate 18 A" 130 104 -26 1.247
C5H8 Cyclopentene 18 A' 254 162 -92 1.566
C4H4N2 Pyridazine 13 A2 421 341 -80 1.233
C5H12 Propane, 2,2-dimethyl- 12 T1 203 325 122 0.625
C2H3NO3 Oxamic acid 3 A' 2600 3434 834 0.757
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 21 A" 162 81 -81 2.002
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 138 -32 1.233
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.659
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.324
C2H Ethynyl radical 3 Π 372 268 -104 1.387
CH3OO methylperoxy radical 12 A" 170 118 -52 1.446
CH2OH Hydroxymethyl radical 9 A 234 348 114 0.672
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 879 -257 1.292
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 161 -103 1.635
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 105 -253 3.417
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.271
N2O4 Dinitrogen tetroxide 9 B2u 265 216 -49 1.224
N2O3 Dinitrogen trioxide 9 A" 63 147 84 0.429
H3O+ hydronium cation 2 A1 954 730 -225 1.308
B2H6 Diborane 14 B2u 368 267 -101 1.377
H2POH Phosphinous acid 9 A" 375 261 -115 1.441
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.429