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 HF/cc-pV(T+d)Z
Calculated values were scaled by 0.9103.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.648
CH3CONH2 Acetamide 20 A 259 163 -96 1.590
CH3OH Methyl alcohol 12 A" 200 287 87 0.697
CH3COCH3 Acetone 12 A2 77 39 -38 1.970
CHONH2 formamide 12 A" 289 144 -145 2.009
CH3NO2 Methane, nitro- 8 A' 657 954 297 0.689
CH3NO2 Methane, nitro- 11 A" 1583 3015 1432 0.525
CH3COCH2CH3 2-Butanone 33 A" 87 22 -65 3.982
CH3COOCH3 methyl acetate 27 A" 110 83 -27 1.330
C5H8 Cyclopentene 18 A' 254 138 -116 1.835
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
HCNO fulminic acid 5 Π 224 545 321 0.411
C2H3NO3 Oxamic acid 21 A" 162 49 -113 3.294
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
C2F2 difluoroacetylene 4 Πg 270 460 190 0.587
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.670
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 128 -43 1.337
C2H Ethynyl radical 3 Π 372 552 181 0.673
CH3 Methyl radical 2 A2" 606 366 -241 1.659
CH2OH Hydroxymethyl radical 9 A 234 365 131 0.642
CH2OH Hydroxymethyl radical 8 A 482 705 223 0.684
N2O3 Dinitrogen trioxide 6 A' 241 393 152 0.613
N2O3 Dinitrogen trioxide 7 A' 205 329 124 0.623
N2O3 Dinitrogen trioxide 8 A" 414 633 219 0.654
N2O3 Dinitrogen trioxide 9 A" 63 111 48 0.566
NS Mononitrogen monosulfide 1 Σ 1219 855 -364 1.426
PCl5 Phosphorus pentachloride 2 A1' 370 273 -97 1.356
SiP Silicon monophosphide 1 Σ 616 430 -186 1.432
PS phosphorus sulfide 1 Σ 739 496 -243 1.489
B2Cl4 Diboron tetrachloride 3 A1 176 379 203 0.465
B2Cl4 Diboron tetrachloride 2 A1 401 1007 606 0.398
AlO Aluminum monoxide 1 Σ 979 728 -251 1.345
NNS Nitrogen sulfide 2 Σ 752 560 -192 1.343
ClOO chloroperoxy radical 3 A' 201 438 236 0.460
ClOO chloroperoxy radical 2 A' 414 710 296 0.583
ClOO chloroperoxy radical 1 A' 1443 1094 -349 1.319
H2POH Phosphinous acid 9 A" 375 263 -112 1.428