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(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
CHONH2 formamide 12 A" 289 -282 -571 -1.022
CBr2F2 Methane, dibromodifluoro- 3 A1 140 331 191 0.424
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.694
CH2NN diazomethane 6 B1 406 264 -142 1.536
HCNO fulminic acid 5 Π 224 -340 -564 -0.658
C3H6O Oxetane 18 B1 90 -34 -123 -2.671
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.501
COBr2 Carbonic dibromide 6 B2 512 339 -173 1.510
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1741 -1229 1.706
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1424 -1505 2.056
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1389 -336 1.242
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1168 -273 1.233
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1037 -349 1.336
C5H8O Methyl cyclopropyl ketone 10 A' 1352 952 -400 1.420
C5H8O Methyl cyclopropyl ketone 11 A' 1201 907 -294 1.323
C5H8O Methyl cyclopropyl ketone 12 A' 1170 735 -435 1.593
C5H8O Methyl cyclopropyl ketone 13 A' 1096 362 -734 3.029
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3082 2054 0.334
C5H8O Methyl cyclopropyl ketone 31 A" 865 1409 544 0.614
C5H8O Methyl cyclopropyl ketone 32 A" 822 1175 353 0.699
C5H8O Methyl cyclopropyl ketone 33 A" 601 1020 419 0.589
C5H8O Methyl cyclopropyl ketone 34 A" 265 583 318 0.455
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
CH3CO Acetyl radical 4 A' 1420 3088 1668 0.460
C2Cl2+ dichloroacetylene cation 5 Πu 233 178 -55 1.308
HClO4 perchloric acid 12 A" 191 143 -48 1.340
BF3+ boron trifluoride cation 3 E' 1662 6241 4579 0.266
BF3+ boron trifluoride cation 4 E' 411 3328 2917 0.123
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
CH2OH Hydroxymethyl radical 9 A 234 447 213 0.523
CH2OH Hydroxymethyl radical 8 A 482 692 210 0.697
FOOF Perfluoroperoxide 4 A 202 161 -41 1.251
AsH3+ Arsine cation 2 A1 452 685 233 0.660
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
HOClO Chlorous acid 4 A 592 421 -171 1.406
SF5Cl sulfur chloropentafluoride 11 E 397 251 -146 1.582
SF5Cl sulfur chloropentafluoride 7 B2 505 318 -187 1.586
SF5Cl sulfur chloropentafluoride 5 B1 625 455 -170 1.373
H2OH2O water dimer 8 A' 103 150 47 0.687
H2OH2O water dimer 11 A" 108 173 65 0.623
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