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 B3LYPultrafine/6-31G*
Calculated values were scaled by 0.958.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.636
CH3CONH2 Acetamide 20 A 259 130 -129 1.998
CH3OH Methyl alcohol 12 A" 200 332 132 0.603
CH3COCH3 Acetone 12 A2 77 47 -30 1.623
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.301
CHONH2 formamide 12 A" 289 79 -210 3.656
CBr2F2 Methane, dibromodifluoro- 3 A1 140 313 173 0.448
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.361
C3F8 perfluoropropane 13 A2 276 210 -66 1.316
CH3COOCH3 methyl acetate 27 A" 110 54 -56 2.029
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.692
C5H8 Cyclopentene 18 A' 254 135 -119 1.882
CF3CN Acetonitrile, trifluoro- 4 A1 522 2297 1775 0.227
NH2CN cyanamide 5 A' 408 584 176 0.699
C4H6O2 2,3-Butanedione 21 Bg 240 105 -135 2.288
C2H3NO3 Oxamic acid 3 A' 2600 3445 845 0.755
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.271
C2H3NO3 Oxamic acid 16 A" 984 783 -201 1.256
C2H3NO3 Oxamic acid 21 A" 162 64 -98 2.529
C3H6O Oxetane 18 B1 90 68 -22 1.322
C3O2 Carbon suboxide 7 Πu 61 124 63 0.493
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
COBr2 Carbonic dibromide 4 B1 757 493 -264 1.536
COBr2 Carbonic dibromide 6 B2 512 323 -189 1.587
C2F2 difluoroacetylene 4 Πg 270 194 -76 1.394
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1721 -1249 1.726
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1432 -1497 2.046
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1369 -356 1.260
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1027 -359 1.349
C5H8O Methyl cyclopropyl ketone 10 A' 1352 937 -415 1.443
C5H8O Methyl cyclopropyl ketone 11 A' 1201 885 -316 1.357
C5H8O Methyl cyclopropyl ketone 12 A' 1170 723 -447 1.618
C5H8O Methyl cyclopropyl ketone 13 A' 1096 358 -738 3.062
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3022 1994 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1417 552 0.610
C5H8O Methyl cyclopropyl ketone 33 A" 601 1018 417 0.590
C5H8O Methyl cyclopropyl ketone 34 A" 265 580 315 0.457
SiF2+ Silicon difluoride cation 2 A1 350 279 -71 1.255
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.679
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.323
CH3OO methylperoxy radical 12 A" 170 135 -35 1.261
CH3 Methyl radical 2 A2" 606 435 -172 1.396
C4H9N Cyclobutylamine 21 A' 174 137 -37 1.268
CH2OH Hydroxymethyl radical 9 A 234 432 198 0.542
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 155 -109 1.707
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 103 -255 3.483
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.278
C2Cl2+ dichloroacetylene cation 5 Πu 233 176 -57 1.326
HClO4 perchloric acid 12 A" 191 150 -41 1.274
BF3+ boron trifluoride cation 3 E' 1662 971 -690 1.710
BF3+ boron trifluoride cation 4 E' 411 118 -293 3.476
AsH3+ Arsine cation 2 A1 452 682 230 0.662
ZnCN Zinc monocyanide 3 Π 212 51 -161 4.151
PCl5 Phosphorus pentachloride 2 A1' 370 256 -114 1.444
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.451
C3 carbon trimer 3 Πu 63 177 114 0.357
SiH- silicon monohydride anion 1 Σ 2175 1728 -447 1.258
SF5Cl sulfur chloropentafluoride 5 B1 625 439 -186 1.425
SF5Cl sulfur chloropentafluoride 7 B2 505 295 -210 1.713
SF5Cl sulfur chloropentafluoride 11 E 397 231 -166 1.719
ZnH2 Zinc hydride 3 Πu 633 497 -136 1.274
ClOO chloroperoxy radical 2 A' 414 298 -116 1.388
ClOO chloroperoxy radical 3 A' 201 123 -79 1.643
H2OH2O water dimer 6 A' 311 446 135 0.698
H2OH2O water dimer 7 A' 143 224 81 0.637
H2OH2O water dimer 11 A" 108 166 58 0.649
H2OH2O water dimer 12 A" 88 -60 -148 -1.477
H2POH Phosphinous acid 9 A" 375 244 -132 1.540
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
CH3BO Borane, methyloxo- 7 E 897 1428 531 0.628