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)/6-31G*
Calculated values were scaled by 0.9621.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 208 63 0.698
CH3OH Methyl alcohol 12 A" 200 335 135 0.596
C6H6 Benzene 8 B2g 703 515 -188 1.366
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 308 94 0.695
C2H2 Acetylene 4 Πg 612 319 -293 1.919
CH3CCH propyne 9 E 633 482 -151 1.312
CH3CCH propyne 10 E 328 213 -115 1.542
CHONH2 formamide 12 A" 289 -201 -490 -1.437
CBr2F2 Methane, dibromodifluoro- 3 A1 140 321 181 0.436
C6H5CN phenyl cyanide 19 B1 688 538 -150 1.278
C6H4O2 parabenzoquinone 17 B2g 241 178 -63 1.352
CHCCH2CH3 1-Butyne 22 A" 630 490 -140 1.285
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.776
C3H2N2 Malononitrile 6 A1 167 133 -34 1.252
CH2NN diazomethane 6 B1 406 317 -89 1.282
NH2CN cyanamide 5 A' 408 678 270 0.602
C4H2 Diacetylene 7 Πg 482 105 -377 4.597
C4H2 Diacetylene 8 Πu 630 424 -206 1.486
HCNO fulminic acid 5 Π 224 -275 -499 -0.814
C3H6O Oxetane 18 B1 90 -71 -161 -1.270
HCCCl Chloroacetylene 5 Π 326 156 -170 2.086
COBr2 Carbonic dibromide 4 B1 757 489 -268 1.547
COBr2 Carbonic dibromide 6 B2 512 327 -185 1.564
C2F2 difluoroacetylene 4 Πg 270 114 -156 2.362
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1715 -1255 1.731
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1455 -1474 2.013
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1056 -330 1.313
C5H8O Methyl cyclopropyl ketone 10 A' 1352 960 -392 1.409
C5H8O Methyl cyclopropyl ketone 11 A' 1201 905 -296 1.327
C5H8O Methyl cyclopropyl ketone 12 A' 1170 736 -434 1.589
C5H8O Methyl cyclopropyl ketone 13 A' 1096 361 -735 3.038
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3039 2011 0.338
C5H8O Methyl cyclopropyl ketone 31 A" 865 1434 569 0.603
C5H8O Methyl cyclopropyl ketone 32 A" 822 1187 365 0.692
C5H8O Methyl cyclopropyl ketone 33 A" 601 1030 429 0.583
C5H8O Methyl cyclopropyl ketone 34 A" 265 581 316 0.456
HCCCN Cyanoacetylene 6 Π 499 398 -101 1.254
GeO2 Germanium dioxide 3 Πu 196 145 -51 1.352
NaOH sodium hydroxide 3 Π 300 119 -181 2.527
FCO+ Carbonyl fluoride cation 3 Π 650 517 -133 1.258
C2H Ethynyl radical 3 Π 372 296 -76 1.256
CH2 Methylene 2 A1 963 1404 441 0.686
CH3 Methyl radical 2 A2" 606 416 -191 1.459
CH2OH Hydroxymethyl radical 8 A 482 715 233 0.674
CH2OH Hydroxymethyl radical 9 A 234 435 201 0.538
C2H3+ vinyl cation 2 A1 2217 2931 714 0.756
HCCF Fluoroacetylene 5 Π 367 287 -80 1.279
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.635
C2Cl2 dichloroacetylene 4 Πg 333 80 -253 4.187
CH3CO Acetyl radical 4 A' 1420 3034 1614 0.468
AsH3+ Arsine cation 2 A1 452 650 198 0.696
ZnCN Zinc monocyanide 3 Π 212 61 -151 3.482
N2O3 Dinitrogen trioxide 9 A" 63 143 80 0.441
Li2O dilithium oxide 3 Πu 112 49 -62 2.255
CaOH Calcium monohydroxide 2 Σ 353 613 260 0.576
CaOH Calcium monohydroxide 3 Π 609 378 -231 1.610
C4 Carbon tetramer 4 Πg 323 235 -88 1.374
SF5Cl sulfur chloropentafluoride 5 B1 625 450 -175 1.387
SF5Cl sulfur chloropentafluoride 7 B2 505 308 -197 1.639
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.646
ZnH2 Zinc hydride 3 Πu 633 477 -156 1.327
ClOO chloroperoxy radical 3 A' 201 119 -83 1.698
Cl3- trichloride anion 2 Σu 327 261 -66 1.255
H2OH2O water dimer 11 A" 108 154 46 0.700
H2POH Phosphinous acid 9 A" 375 250 -126 1.503
Mg2 Magnesium diatomic 1 Σg 51 15 -36 3.318
ZnCH3 Zinc monomethyl 6 E 315 603 288 0.523
CH3BO Borane, methyloxo- 7 E 897 1453 556 0.617