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 B3PW91/6-31G*
Calculated values were scaled by 0.9567.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.644
CH3CONH2 Acetamide 20 A 259 122 -136 2.116
CH3OH Methyl alcohol 12 A" 200 331 131 0.603
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.256
CH3COOH Acetic acid 18 A" 93 74 -19 1.260
CH3COCH3 Acetone 12 A2 77 12 -65 6.275
CHONH2 formamide 12 A" 289 144 -144 2.000
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.279
CBr2F2 Methane, dibromodifluoro- 3 A1 140 320 180 0.438
C2F6 hexafluoroethane 4 A1u 68 48 -20 1.408
C3F8 perfluoropropane 13 A2 276 208 -68 1.328
CH3COOCH3 methyl acetate 27 A" 110 45 -65 2.436
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.678
C5H8 Cyclopentene 18 A' 254 137 -117 1.849
C4H6O2 2,3-Butanedione 21 Bg 240 105 -135 2.284
C2H3NO3 Oxamic acid 3 A' 2600 3459 859 0.752
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.283
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.443
C3O2 Carbon suboxide 7 Πu 61 117 56 0.521
C3H6O Oxetane 18 B1 90 52 -38 1.731
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
COBr2 Carbonic dibromide 6 B2 512 331 -181 1.546
COBr2 Carbonic dibromide 4 B1 757 503 -254 1.505
CH3ONO Methyl nitrite 15 A" 186 122 -64 1.525
C2F2 difluoroacetylene 4 Πg 270 208 -62 1.298
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1734 -1236 1.713
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1424 -1505 2.056
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1371 -354 1.258
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1024 -362 1.354
C5H8O Methyl cyclopropyl ketone 10 A' 1352 939 -413 1.439
C5H8O Methyl cyclopropyl ketone 11 A' 1201 901 -300 1.333
C5H8O Methyl cyclopropyl ketone 12 A' 1170 728 -442 1.608
C5H8O Methyl cyclopropyl ketone 13 A' 1096 357 -739 3.069
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3028 2000 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1408 543 0.614
C5H8O Methyl cyclopropyl ketone 33 A" 601 1014 413 0.593
C5H8O Methyl cyclopropyl ketone 34 A" 265 580 315 0.457
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.331
CH3 Methyl radical 2 A2" 606 438 -169 1.386
CH2OH Hydroxymethyl radical 9 A 234 427 193 0.548
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.312
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.790
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.619
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.643
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.282
C2Cl2+ dichloroacetylene cation 5 Πu 233 177 -56 1.313
BF3+ boron trifluoride cation 3 E' 1662 972 -689 1.709
BF3+ boron trifluoride cation 4 E' 411 93 -318 4.423
AsH3+ Arsine cation 2 A1 452 675 223 0.670
BrF5 bromine pentafluoride 6 B2 281 206 -75 1.361
ZnCN Zinc monocyanide 3 Π 212 56 -156 3.815
PCl5 Phosphorus pentachloride 2 A1' 370 266 -104 1.393
N2O3 Dinitrogen trioxide 9 A" 63 139 76 0.452
NO3 Nitrogen trioxide 3 E' 1492 1151 -341 1.296
NO3 Nitrogen trioxide 4 E' 360 227 -133 1.587
C3 carbon trimer 3 Πu 63 145 81 0.438
CaOH Calcium monohydroxide 2 Σ 353 599 246 0.589
CaOH Calcium monohydroxide 3 Π 609 338 -271 1.799
Cu2 Copper dimer 1 Σg 265 387 122 0.684
TiO2 Titanium dioxide 1 A1 959 341 -618 2.815
SF5Cl sulfur chloropentafluoride 5 B1 625 443 -182 1.409
SF5Cl sulfur chloropentafluoride 7 B2 505 299 -206 1.687
SF5Cl sulfur chloropentafluoride 11 E 397 235 -162 1.687
ZnH2 Zinc hydride 3 Πu 633 492 -141 1.286
ClOO chloroperoxy radical 2 A' 414 325 -89 1.274
ClOO chloroperoxy radical 3 A' 201 116 -85 1.732
H2OH2O water dimer 7 A' 143 218 75 0.657
H2OH2O water dimer 8 A' 103 148 45 0.696
H2OH2O water dimer 11 A" 108 170 62 0.637
H2POH Phosphinous acid 9 A" 375 250 -125 1.501
Mg2 Magnesium diatomic 1 Σg 51 83 32 0.613
ZnCH3 Zinc monomethyl 6 E 315 596 281 0.529
CH3BO Borane, methyloxo- 7 E 897 1420 523 0.632