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

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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 QCISD/cc-pVDZ
Calculated values were scaled by 0.9594.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 332 132 0.602
C2H4+ Ethylene cation 4 Au 84 -212 -297 -0.396
HCN+ hydrogen cyanide cation 3 Π 760 1104 344 0.689
CHONH2 formamide 12 A" 289 -261 -549 -1.108
C10H8 naphthalene 27 B2g 770 606 -164 1.270
C6H4O2 parabenzoquinone 30 B3u 109 86 -23 1.263
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.763
C5H8 Cyclopentene 18 A' 254 172 -82 1.475
NH2CN cyanamide 5 A' 408 725 317 0.562
C4H6O2 2,3-Butanedione 21 Bg 240 121 -119 1.984
C3H6O Oxetane 18 B1 90 28 -61 3.171
HCNO fulminic acid 5 Π 224 -194 -418 -1.153
CH3SSCH3 Disulfide, dimethyl 13 A 117 93 -24 1.259
C6H6 Benzvalene 10 A1 996 738 -258 1.350
H2CS- thioformaldehyde anion 4 B1 450 -201 -651 -2.244
NaOH sodium hydroxide 3 Π 300 226 -74 1.326
SiF2+ Silicon difluoride cation 2 A1 350 266 -84 1.315
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.682
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 337 -119 1.353
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 118 -53 1.452
CH3 Methyl radical 2 A2" 606 387 -219 1.566
CH2OH Hydroxymethyl radical 9 A 234 432 198 0.541
HCCN cyanomethylene 5 Π 129 -429 -558 -0.300
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
HClO4 perchloric acid 12 A" 191 146 -45 1.310
OClO- Chlorine dioxide anion 2 A1 418 303 -115 1.379
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.437
Li2O dilithium oxide 3 Πu 112 86 -26 1.303
TiO Titanium monoxide 1 Σ 1009 4237 3228 0.238
MgOH magnesium hydroxide 3 Π 188 101 -87 1.870
SiH- silicon monohydride anion 1 Σ 2175 1734 -441 1.254
Cl3- trichloride anion 2 Σu 327 246 -81 1.329
OPCl Phosphorus oxychloride 2 A' 308 475 167 0.649
OPCl Phosphorus oxychloride 3 A' 492 291 -201 1.689
H2POH Phosphinous acid 9 A" 375 234 -141 1.604
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.656
Al2 Aluminum diatomic 1 Σg 286 429 143 0.666