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 B3LYP/6-31G**
Calculated values were scaled by 0.9608.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.638
CH3CONH2 Acetamide 20 A 259 106 -153 2.446
CH3OH Methyl alcohol 12 A" 200 323 123 0.620
CH3COCH3 Acetone 12 A2 77 39 -38 1.974
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.272
CHONH2 formamide 12 A" 289 158 -131 1.831
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.274
CH3NO2 Methane, nitro- 11 A" 1583 3061 1478 0.517
CBr2F2 Methane, dibromodifluoro- 3 A1 140 313 173 0.448
C2F6 hexafluoroethane 4 A1u 68 45 -23 1.510
C3F8 perfluoropropane 13 A2 276 210 -66 1.313
CH3COOCH3 methyl acetate 27 A" 110 44 -66 2.497
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.682
C5H8 Cyclopentene 18 A' 254 134 -120 1.894
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.380
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.678
C2H3NO3 Oxamic acid 3 A' 2600 3462 862 0.751
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.260
C2H3NO3 Oxamic acid 16 A" 984 784 -200 1.255
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.410
C3H6O Oxetane 18 B1 90 61 -29 1.480
C3O2 Carbon suboxide 7 Πu 61 124 63 0.491
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
COBr2 Carbonic dibromide 4 B1 757 496 -261 1.527
COBr2 Carbonic dibromide 6 B2 512 324 -188 1.581
C2F2 difluoroacetylene 4 Πg 270 194 -76 1.389
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1724 -1246 1.723
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1420 -1509 2.062
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1365 -360 1.263
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1151 -290 1.252
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1026 -360 1.350
C5H8O Methyl cyclopropyl ketone 10 A' 1352 935 -417 1.447
C5H8O Methyl cyclopropyl ketone 11 A' 1201 885 -316 1.357
C5H8O Methyl cyclopropyl ketone 12 A' 1170 724 -446 1.616
C5H8O Methyl cyclopropyl ketone 13 A' 1096 359 -737 3.051
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3025 1997 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1409 544 0.614
C5H8O Methyl cyclopropyl ketone 33 A" 601 1013 412 0.594
C5H8O Methyl cyclopropyl ketone 34 A" 265 580 315 0.457
SiF2+ Silicon difluoride cation 2 A1 350 279 -71 1.254
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.689
CH3OO methylperoxy radical 12 A" 170 129 -41 1.321
CH3 Methyl radical 2 A2" 606 444 -163 1.366
CH2OH Hydroxymethyl radical 9 A 234 422 188 0.554
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 102 -256 3.524
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 151 -113 1.754
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.274
C2Cl2+ dichloroacetylene cation 5 Πu 233 177 -56 1.318
HClO4 perchloric acid 12 A" 191 131 -60 1.455
BF3+ boron trifluoride cation 3 E' 1662 975 -687 1.705
BF3+ boron trifluoride cation 4 E' 411 119 -292 3.468
MgF2 Magnesium fluoride 3 Πu 165 132 -33 1.253
SF4 Sulfur tetrafluoride 4 A1 228 181 -47 1.256
AsH3+ Arsine cation 2 A1 452 681 229 0.664
BrF5 bromine pentafluoride 6 B2 281 203 -78 1.384
ZnCN Zinc monocyanide 3 Π 212 49 -163 4.286
PCl5 Phosphorus pentachloride 2 A1' 370 257 -113 1.440
CaOH Calcium monohydroxide 2 Σ 353 601 248 0.587
CaOH Calcium monohydroxide 3 Π 609 327 -282 1.864
Cu2 Copper dimer 1 Σg 265 387 123 0.683
C3 carbon trimer 3 Πu 63 178 114 0.357
N2O3 Dinitrogen trioxide 9 A" 63 141 78 0.446
SiH- silicon monohydride anion 1 Σ 2175 1741 -434 1.249
H3O+ hydronium cation 2 A1 954 754 -200 1.266
ZnH2 Zinc hydride 3 Πu 633 485 -147 1.304
SF5Cl sulfur chloropentafluoride 11 E 397 231 -166 1.719
SF5Cl sulfur chloropentafluoride 7 B2 505 295 -210 1.711
SF5Cl sulfur chloropentafluoride 5 B1 625 439 -186 1.424
ClOO chloroperoxy radical 2 A' 414 300 -113 1.378
ClOO chloroperoxy radical 3 A' 201 122 -80 1.656
H2OH2O water dimer 7 A' 143 210 67 0.680
H2OH2O water dimer 11 A" 108 168 60 0.643
H2OH2O water dimer 12 A" 88 38 -50 2.329
ZnCH3 Zinc monomethyl 6 E 315 595 280 0.529
CH3BO Borane, methyloxo- 7 E 897 1416 519 0.634
H2POH Phosphinous acid 9 A" 375 243 -132 1.545