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)/cc-pVDZ
Calculated values were scaled by 0.9788.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 340 140 0.587
C2H4+ Ethylene cation 4 Au 84 -255 -339 -0.330
CHONH2 formamide 12 A" 289 -282 -571 -1.022
CBr2F2 Methane, dibromodifluoro- 3 A1 140 331 191 0.424
CF2CCl2 difluorodichloroethylene 7 B1 1327 563 -764 2.356
CF2CCl2 difluorodichloroethylene 8 B1 989 311 -678 3.177
CF2CCl2 difluorodichloroethylene 11 B2 564 449 -115 1.257
CF2CCl2 difluorodichloroethylene 12 B2 323 180 -143 1.799
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.694
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 509 158 0.689
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 339 -870 3.570
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 406 -127 1.314
CH2NN diazomethane 6 B1 406 264 -142 1.536
C3H6O Oxetane 18 B1 90 -34 -123 -2.671
HCNO fulminic acid 5 Π 224 -340 -564 -0.658
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.299
GeH3CH3 methyl germane 4 A1 843 2988 2145 0.282
GeH3CH3 methyl germane 5 A1 602 2107 1505 0.286
GeH3CH3 methyl germane 8 E 2084 3084 1000 0.676
GeH3CH3 methyl germane 9 E 1428 2102 674 0.680
GeH3CH3 methyl germane 10 E 900 1427 527 0.631
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 334 -122 1.364
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.402
C2H Ethynyl radical 3 Π 372 190 -182 1.955
CH3 Methyl radical 2 A2" 606 394 -212 1.539
CH2OH Hydroxymethyl radical 8 A 482 692 210 0.697
CH2OH Hydroxymethyl radical 9 A 234 447 213 0.523
CH3CO Acetyl radical 4 A' 1420 3088 1668 0.460
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
HClO4 perchloric acid 12 A" 191 143 -48 1.340
FOOF Perfluoroperoxide 4 A 202 161 -41 1.251
Li2O dilithium oxide 3 Πu 112 91 -21 1.229
C3 carbon trimer 3 Πu 63 103 40 0.616
C5H5- cylopentadienyl anion 7 E1' 1003 3082 2079 0.325
C5H5- cylopentadienyl anion 10 E2' 1447 3056 1609 0.474
KrF2 Krypton difluoride 1 Σg 449 167 -282 2.689
KrF2 Krypton difluoride 3 Πu 235 184 -52 1.281
SiH- silicon monohydride anion 1 Σ 2175 1757 -418 1.238
SF5Cl sulfur chloropentafluoride 5 B1 625 455 -170 1.373
SF5Cl sulfur chloropentafluoride 7 B2 505 318 -187 1.586
SF5Cl sulfur chloropentafluoride 11 E 397 251 -146 1.582
HOClO Chlorous acid 4 A 592 421 -171 1.406
H2OH2O water dimer 8 A' 103 150 47 0.687
H2OH2O water dimer 11 A" 108 173 65 0.624
H2POH Phosphinous acid 9 A" 375 237 -138 1.585
Mg2 Magnesium diatomic 1 Σg 51 17 -34 3.059
CH3BO Borane, methyloxo- 7 E 897 1421 524 0.631