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 CCSD/cc-pVDZ
Calculated values were scaled by 0.9473.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 328 128 0.610
CHONH2 formamide 12 A" 289 -260 -549 -1.109
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.429
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.783
C3H6O Oxetane 18 B1 90 34 -56 2.678
HCNO fulminic acid 5 Π 224 -140 -364 -1.601
COBr2 Carbonic dibromide 4 B1 757 498 -259 1.520
COBr2 Carbonic dibromide 6 B2 512 338 -174 1.513
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1729 -1241 1.718
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1389 -1540 2.109
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1019 -367 1.361
C5H8O Methyl cyclopropyl ketone 10 A' 1352 934 -418 1.447
C5H8O Methyl cyclopropyl ketone 11 A' 1201 891 -310 1.348
C5H8O Methyl cyclopropyl ketone 12 A' 1170 719 -451 1.628
C5H8O Methyl cyclopropyl ketone 13 A' 1096 354 -742 3.096
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3000 1972 0.343
C5H8O Methyl cyclopropyl ketone 31 A" 865 1376 511 0.629
C5H8O Methyl cyclopropyl ketone 33 A" 601 1001 400 0.600
C5H8O Methyl cyclopropyl ketone 34 A" 265 572 307 0.463
SiF2+ Silicon difluoride cation 2 A1 350 266 -84 1.314
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.690
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.369
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 116 -55 1.472
CH3 Methyl radical 2 A2" 606 384 -222 1.578
CH2OH Hydroxymethyl radical 9 A 234 428 194 0.547
ClCO carbonyl monochloride 3 A' 335 264 -71 1.270
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.656
SiH- silicon monohydride anion 1 Σ 2175 1714 -461 1.269
SF5Cl sulfur chloropentafluoride 5 B1 625 449 -176 1.391
SF5Cl sulfur chloropentafluoride 7 B2 505 316 -189 1.600
SF5Cl sulfur chloropentafluoride 11 E 397 249 -148 1.596
Cl3- trichloride anion 2 Σu 327 246 -81 1.330
H2OH2O water dimer 11 A" 108 160 52 0.673
H2POH Phosphinous acid 9 A" 375 230 -145 1.630
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.676
CH3BO Borane, methyloxo- 7 E 897 1384 487 0.648