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(T)/cc-pVDZ
Calculated values were scaled by 0.9531.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 332 132 0.603
HCN+ hydrogen cyanide cation 3 Π 760 2062 1302 0.369
CHONH2 formamide 12 A" 289 -274 -563 -1.053
CBr2F2 Methane, dibromodifluoro- 3 A1 140 321 181 0.436
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.747
C3H6O Oxetane 18 B1 90 -35 -125 -2.572
HCNO fulminic acid 5 Π 224 -340 -564 -0.658
COBr2 Carbonic dibromide 4 B1 757 490 -267 1.544
COBr2 Carbonic dibromide 6 B2 512 329 -183 1.556
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1692 -1278 1.756
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1387 -1542 2.112
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1351 -374 1.277
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1137 -304 1.268
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1010 -376 1.373
C5H8O Methyl cyclopropyl ketone 10 A' 1352 926 -426 1.460
C5H8O Methyl cyclopropyl ketone 11 A' 1201 883 -318 1.360
C5H8O Methyl cyclopropyl ketone 12 A' 1170 715 -455 1.637
C5H8O Methyl cyclopropyl ketone 13 A' 1096 352 -744 3.113
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3000 1972 0.343
C5H8O Methyl cyclopropyl ketone 31 A" 865 1371 506 0.631
C5H8O Methyl cyclopropyl ketone 33 A" 601 992 391 0.606
C5H8O Methyl cyclopropyl ketone 34 A" 265 567 302 0.467
SiF2+ Silicon difluoride cation 2 A1 350 261 -89 1.341
GeH3CH3 methyl germane 4 A1 843 2909 2066 0.290
GeH3CH3 methyl germane 5 A1 602 2051 1449 0.293
GeH3CH3 methyl germane 8 E 2084 3003 919 0.694
GeH3CH3 methyl germane 9 E 1428 2047 619 0.698
GeH3CH3 methyl germane 10 E 900 1389 489 0.648
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.691
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 325 -131 1.401
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 119 -52 1.441
C2H Ethynyl radical 3 Π 372 244 -128 1.525
CH3 Methyl radical 2 A2" 606 383 -223 1.582
CH2OH Hydroxymethyl radical 9 A 234 436 202 0.537
CHCl2 dichloromethyl radical 4 A' 190 288 98 0.660
C2Cl2+ dichloroacetylene cation 5 Πu 233 173 -60 1.346
HClO4 perchloric acid 12 A" 191 137 -54 1.396
BF3+ boron trifluoride cation 3 E' 1662 26699 25037 0.062
BF3+ boron trifluoride cation 4 E' 411 21448 21037 0.019
AsH3+ Arsine cation 2 A1 452 666 214 0.678
Li2O dilithium oxide 3 Πu 112 87 -24 1.279
FO Oxygen monofluoride 1 Σ 1053 801 -252 1.314
TiO Titanium monoxide 1 Σ 1009 2212 1203 0.456
KrF2 Krypton difluoride 1 Σg 449 229 -220 1.958
SiH- silicon monohydride anion 1 Σ 2175 1709 -466 1.272
SF5Cl sulfur chloropentafluoride 5 B1 625 442 -183 1.413
SF5Cl sulfur chloropentafluoride 7 B2 505 309 -196 1.632
SF5Cl sulfur chloropentafluoride 11 E 397 244 -153 1.627
BrF+ bromine fluoride cation 1 Σ 750 590 -160 1.271
HOClO Chlorous acid 4 A 592 416 -175 1.422
H2OH2O water dimer 11 A" 108 169 61 0.639
H2POH Phosphinous acid 9 A" 375 231 -144 1.626
Mg2 Magnesium diatomic 1 Σg 51 16 -35 3.150
CH3BO Borane, methyloxo- 7 E 897 1384 487 0.648