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

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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
HCN+ hydrogen cyanide cation 3 Π 760 1104 344 0.689
CHONH2 formamide 12 A" 289 -261 -549 -1.108
CBr2F2 Methane, dibromodifluoro- 3 A1 140 329 189 0.425
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
COBr2 Carbonic dibromide 6 B2 512 339 -173 1.510
COBr2 Carbonic dibromide 4 B1 757 502 -255 1.507
CH3SSCH3 Disulfide, dimethyl 13 A 117 93 -24 1.259
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1731 -1239 1.716
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1405 -1524 2.084
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1377 -348 1.252
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1031 -355 1.345
C5H8O Methyl cyclopropyl ketone 10 A' 1352 944 -408 1.432
C5H8O Methyl cyclopropyl ketone 11 A' 1201 900 -301 1.334
C5H8O Methyl cyclopropyl ketone 12 A' 1170 726 -444 1.611
C5H8O Methyl cyclopropyl ketone 13 A' 1096 358 -738 3.062
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3037 2009 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1393 528 0.621
C5H8O Methyl cyclopropyl ketone 33 A" 601 1012 411 0.594
C5H8O Methyl cyclopropyl ketone 34 A" 265 578 313 0.459
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
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.298
HClO4 perchloric acid 12 A" 191 146 -45 1.310
BF3+ boron trifluoride cation 3 E' 1662 565 -1097 2.943
BF3+ boron trifluoride cation 4 E' 411 -1069 -1480 -0.384
AsH3+ Arsine cation 2 A1 452 675 223 0.670
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
SF5Cl sulfur chloropentafluoride 5 B1 625 453 -172 1.379
SF5Cl sulfur chloropentafluoride 7 B2 505 318 -187 1.587
SF5Cl sulfur chloropentafluoride 11 E 397 251 -146 1.582
Cl3- trichloride anion 2 Σu 327 246 -81 1.329
H2OH2O water dimer 11 A" 108 164 56 0.660
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
CH3BO Borane, methyloxo- 7 E 897 1401 505 0.640