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 mPW1PW91/6-311G*
Calculated values were scaled by 0.9544.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.644
CH3CONH2 Acetamide 20 A 259 199 -60 1.302
CH3COOH Acetic acid 18 A" 93 69 -24 1.349
CH3OH Methyl alcohol 12 A" 200 342 142 0.586
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 311 97 0.688
CHONH2 formamide 12 A" 289 212 -77 1.363
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.428
C3F8 perfluoropropane 13 A2 276 214 -62 1.292
CH3COOCH3 methyl acetate 27 A" 110 36 -74 3.029
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.666
C5H8 Cyclopentene 18 A' 254 147 -107 1.729
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.373
C5H12 Propane, 2,2-dimethyl- 12 T1 203 306 103 0.663
C2H3NO3 Oxamic acid 3 A' 2600 3479 879 0.747
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.305
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.501
COBr2 Carbonic dibromide 6 B2 512 340 -172 1.505
NaOH sodium hydroxide 3 Π 300 94 -206 3.191
ZnS Zinc sulfide 1 Σ 459 354 -105 1.295
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.291
C5H8O Methyl cyclopropyl ketone 34 A" 265 581 316 0.456
C5H8O Methyl cyclopropyl ketone 33 A" 601 1012 411 0.594
C5H8O Methyl cyclopropyl ketone 31 A" 865 1398 533 0.619
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3014 1986 0.341
C5H8O Methyl cyclopropyl ketone 13 A' 1096 358 -738 3.065
C5H8O Methyl cyclopropyl ketone 12 A' 1170 729 -441 1.606
C5H8O Methyl cyclopropyl ketone 11 A' 1201 899 -302 1.336
C5H8O Methyl cyclopropyl ketone 10 A' 1352 936 -416 1.445
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1013 -373 1.368
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1368 -357 1.261
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1417 -1512 2.068
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1732 -1238 1.715
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 135 -36 1.269
CH3 Methyl radical 2 A2" 606 444 -162 1.366
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.314
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 145 -119 1.815
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.660
CH2OH Hydroxymethyl radical 9 A 234 437 203 0.536
CHCl2 dichloromethyl radical 4 A' 190 298 108 0.637
C4H6 Methylenecyclopropane 17 B1 360 279 -81 1.289
AsH3+ Arsine cation 2 A1 452 686 234 0.659
BrF5 bromine pentafluoride 6 B2 281 208 -73 1.354
ZnCl Zinc monochloride 1 Σ 391 270 -121 1.447
PCl5 Phosphorus pentachloride 2 A1' 370 260 -110 1.424
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.264
CaOH Calcium monohydroxide 2 Σ 353 636 283 0.555
CaOH Calcium monohydroxide 3 Π 609 379 -230 1.608
CaF2 Calcium difluoride 2 A1 120 75 -45 1.598
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.438
FO2 Dioxygen monofluoride 2 A' 579 369 -210 1.569
FO2 Dioxygen monofluoride 3 A' 376 213 -163 1.763
TiO2 Titanium dioxide 1 A1 959 368 -591 2.608
SiH- silicon monohydride anion 1 Σ 2175 1727 -448 1.259
SF5Cl sulfur chloropentafluoride 5 B1 625 447 -178 1.398
SF5Cl sulfur chloropentafluoride 7 B2 505 304 -201 1.662
SF5Cl sulfur chloropentafluoride 11 E 397 240 -157 1.654
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.607
H3O+ hydronium cation 2 A1 954 686 -269 1.392
ZnH Zinc monohydride 1 Σ 1608 1101 -506 1.460
BF3+ boron trifluoride cation 4 E' 411 -219 -630 -1.874
BF3+ boron trifluoride cation 3 E' 1662 883 -779 1.883
ZnCH3 Zinc monomethyl 6 E 315 597 282 0.527
CH3BO Borane, methyloxo- 7 E 897 1414 517 0.634
ClOO chloroperoxy radical 2 A' 414 269 -145 1.538
ClOO chloroperoxy radical 3 A' 201 125 -77 1.616
Cl3- trichloride anion 2 Σu 327 248 -79 1.320
H2POH Phosphinous acid 9 A" 375 259 -116 1.447
H2OH2O water dimer 7 A' 143 218 75 0.657
H2OH2O water dimer 11 A" 108 181 73 0.598
H2OH2O water dimer 12 A" 88 58 -30 1.519