National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 QCISD(T)/cc-pVTZ
Calculated values were scaled by 0.9486.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 292 92 0.686
C2H4+ Ethylene cation 4 Au 84 -307 -391 -0.274
HCN+ hydrogen cyanide cation 3 Π 760 2697 1937 0.282
CHONH2 formamide 12 A" 289 -126 -415 -2.284
F2CCCF2 tetrafluoroallene 5 B2 2052 697 -1355 2.942
F2CCCF2 tetrafluoroallene 6 B2 1030 556 -474 1.853
F2CCCF2 tetrafluoroallene 7 B2 581 373 -208 1.556
C3H6O Oxetane 18 B1 90 -50 -140 -1.793
HCNO fulminic acid 5 Π 224 -214 -438 -1.046
H2CS- thioformaldehyde anion 4 B1 450 152 -298 2.966
CH3 Methyl radical 2 A2" 606 471 -136 1.288
CH2OH Hydroxymethyl radical 9 A 234 409 175 0.572
HCCN cyanomethylene 5 Π 129 -382 -511 -0.337
C6H6 Trimethylenecycopropane 3 A1' 1422 739 -683 1.924
CHCl2 dichloromethyl radical 4 A' 190 286 96 0.664
CH3CSCH3 Thioacetone 17 B1 153 81 -72 1.882
OClO- Chlorine dioxide anion 2 A1 418 329 -89 1.272
SF5 Sulfur pentafluoride 7 E 818 528 -290 1.548
SF5Cl sulfur chloropentafluoride 3 A1 603 383 -220 1.575
SF5Cl sulfur chloropentafluoride 8 E 909 610 -299 1.490
Cl3- trichloride anion 2 Σu 327 257 -70 1.271
OPCl Phosphorus oxychloride 2 A' 308 477 169 0.645
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.696
H2POH Phosphinous acid 9 A" 375 255 -120 1.473
Mg2 Magnesium diatomic 1 Σg 51 39 -12 1.313