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

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 CCSD(T)/aug-cc-pVTZ
Calculated values were scaled by 0.9699.

Species Name mode Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 Au 84 -367 -451 -0.229
CHONH2 formamide 12 A" 289 -88 -377 -3.282
CF2CCl2 difluorodichloroethylene 7 B1 1327 554 -773 2.397
CF2CCl2 difluorodichloroethylene 8 B1 989 305 -684 3.239
CF2CCl2 difluorodichloroethylene 11 B2 564 445 -119 1.267
CF2CCl2 difluorodichloroethylene 12 B2 323 177 -146 1.825
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 518 167 0.678
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 326 -883 3.713
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 403 -130 1.324
HCNO fulminic acid 5 Π 224 -42 -266 -5.389
CH3 Methyl radical 2 A2" 606 482 -125 1.259
CH2OH Hydroxymethyl radical 9 A 234 411 177 0.569
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.647
NO2 Nitrogen dioxide 1 A1 1318 2543 1225 0.518
NO2 Nitrogen dioxide 3 B2 1618 2827 1209 0.572
C3 carbon trimer 3 Πu 63 -44 -108 -1.436
Cl3- trichloride anion 2 Σu 327 252 -75 1.300
H2OH2O water dimer 8 A' 103 150 47 0.685
H2OH2O water dimer 12 A" 88 128 40 0.688
H2POH Phosphinous acid 9 A" 375 253 -122 1.482
Mg2 Magnesium diatomic 1 Σg 51 37 -14 1.385
HCNH+ HCNH+ 2 Σ 3188 -7901 -11088 -0.403
HCNH+ HCNH+ 3 Σ 2156 -23634 -25790 -0.091
HCNH+ HCNH+ 5 Π 646 -18826 -19472 -0.034
CH3BO Borane, methyloxo- 7 E 897 1427 531 0.628