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/6-31G*
Calculated values were scaled by 0.9443.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 330 130 0.606
C2H2 Acetylene 4 Πg 612 398 -214 1.537
CH3CCH propyne 10 E 328 253 -75 1.295
CHONH2 formamide 12 A" 289 -185 -474 -1.562
CH3COOCH3 methyl acetate 27 A" 110 65 -45 1.694
CBr2F2 Methane, dibromodifluoro- 3 A1 140 322 182 0.435
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.794
C4H2 Diacetylene 7 Πg 482 333 -149 1.447
C4H2 Diacetylene 8 Πu 630 484 -146 1.301
C3H6O Oxetane 18 B1 90 -48 -138 -1.853
HCNO fulminic acid 5 Π 224 145 -79 1.547
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
HCCCl Chloroacetylene 5 Π 326 219 -107 1.490
COBr2 Carbonic dibromide 4 B1 757 492 -265 1.540
COBr2 Carbonic dibromide 6 B2 512 331 -181 1.545
C2F2 difluoroacetylene 4 Πg 270 210 -60 1.285
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1727 -1243 1.720
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1436 -1493 2.040
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1049 -337 1.321
C5H8O Methyl cyclopropyl ketone 10 A' 1352 953 -399 1.418
C5H8O Methyl cyclopropyl ketone 11 A' 1201 901 -300 1.333
C5H8O Methyl cyclopropyl ketone 12 A' 1170 730 -440 1.602
C5H8O Methyl cyclopropyl ketone 13 A' 1096 358 -738 3.058
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3002 1974 0.342
C5H8O Methyl cyclopropyl ketone 31 A" 865 1419 554 0.610
C5H8O Methyl cyclopropyl ketone 32 A" 822 1175 353 0.700
C5H8O Methyl cyclopropyl ketone 33 A" 601 1025 424 0.587
C5H8O Methyl cyclopropyl ketone 34 A" 265 579 314 0.458
CaO Calcium monoxide 1 Σ 732 555 -177 1.319
NaOH sodium hydroxide 3 Π 300 134 -166 2.245
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.369
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 109 -62 1.566
CH3 Methyl radical 2 A2" 606 410 -196 1.479
CH2OH Hydroxymethyl radical 8 A 482 702 220 0.686
CH2OH Hydroxymethyl radical 9 A 234 420 186 0.557
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C4H6 Methylenecyclopropane 17 B1 360 269 -91 1.338
C2Cl2 dichloroacetylene 4 Πg 333 184 -149 1.807
BF3+ boron trifluoride cation 4 E' 411 -932 -1343 -0.441
BF3+ boron trifluoride cation 3 E' 1662 599 -1063 2.776
C2Cl2+ dichloroacetylene cation 5 Πu 233 168 -65 1.391
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.470
ZnCN Zinc monocyanide 3 Π 212 85 -127 2.505
D2O Deuterium oxide 3 B2 2788 3663 875 0.761
D2O Deuterium oxide 2 A1 1178 1649 471 0.715
D2O Deuterium oxide 1 A1 2671 3543 872 0.754
Li2O dilithium oxide 3 Πu 112 71 -40 1.569
CaOH Calcium monohydroxide 2 Σ 353 604 251 0.584
CaOH Calcium monohydroxide 3 Π 609 376 -233 1.619
DS Mercapto-d 1 Σ 1886 2537 651 0.743
SF5Cl sulfur chloropentafluoride 5 B1 625 451 -174 1.386
SF5Cl sulfur chloropentafluoride 7 B2 505 310 -195 1.631
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.636
ZnH2 Zinc hydride 3 Πu 633 473 -160 1.337
ClOO chloroperoxy radical 2 A' 414 909 496 0.455
Cl3- trichloride anion 2 Σu 327 223 -104 1.465
H2POH Phosphinous acid 9 A" 375 248 -127 1.511
Mg2 Magnesium diatomic 1 Σg 51 297 246 0.172
CH3BO Borane, methyloxo- 7 E 897 1432 535 0.626
ONONO Nitrosyl nitrite 9 B2 380 545 165 0.697