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 0.9567.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.645
CH3CONH2 Acetamide 20 A 259 196 -63 1.322
CH3COOH Acetic acid 18 A" 93 72 -21 1.285
CH3OH Methyl alcohol 12 A" 200 318 118 0.629
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.267
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 308 94 0.696
CHONH2 formamide 12 A" 289 225 -64 1.285
CBr2F2 Methane, dibromodifluoro- 3 A1 140 328 188 0.427
C3F8 perfluoropropane 13 A2 276 214 -62 1.289
CH3COOCH3 methyl acetate 27 A" 110 30 -80 3.669
C3H6O 2-Propen-1-ol 24 A 188 114 -75 1.657
C5H8 Cyclopentene 18 A' 254 146 -108 1.738
C4H6O2 2,3-Butanedione 21 Bg 240 91 -149 2.639
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.676
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.748
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.333
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.265
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
COBr2 Carbonic dibromide 4 B1 757 505 -252 1.498
COBr2 Carbonic dibromide 6 B2 512 341 -171 1.502
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1734 -1236 1.713
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1401 -1528 2.090
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1362 -363 1.266
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1015 -371 1.366
C5H8O Methyl cyclopropyl ketone 10 A' 1352 933 -419 1.449
C5H8O Methyl cyclopropyl ketone 11 A' 1201 899 -302 1.335
C5H8O Methyl cyclopropyl ketone 12 A' 1170 728 -442 1.607
C5H8O Methyl cyclopropyl ketone 13 A' 1096 359 -737 3.055
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3019 1991 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1389 524 0.623
C5H8O Methyl cyclopropyl ketone 33 A" 601 1007 406 0.597
C5H8O Methyl cyclopropyl ketone 34 A" 265 581 316 0.456
NaOH sodium hydroxide 3 Π 300 135 -165 2.221
ZnS Zinc sulfide 1 Σ 459 355 -104 1.292
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.287
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.694
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.319
CH3 Methyl radical 2 A2" 606 475 -132 1.278
CH2OH Hydroxymethyl radical 9 A 234 414 180 0.566
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.317
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 146 -118 1.810
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 97 -261 3.699
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.636
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.276
C2Cl2+ dichloroacetylene cation 5 Πu 233 185 -48 1.261
BF3+ boron trifluoride cation 3 E' 1662 885 -777 1.878
BF3+ boron trifluoride cation 4 E' 411 -220 -631 -1.870
BrF5 bromine pentafluoride 6 B2 281 208 -73 1.351
CaF2 Calcium difluoride 2 A1 120 75 -45 1.594
ZnCl Zinc monochloride 1 Σ 391 271 -120 1.443
PCl5 Phosphorus pentachloride 2 A1' 370 260 -110 1.422
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.437
CaOH Calcium monohydroxide 2 Σ 353 635 282 0.556
CaOH Calcium monohydroxide 3 Π 609 366 -243 1.663
TiO2 Titanium dioxide 1 A1 959 369 -590 2.602
SF5Cl sulfur chloropentafluoride 5 B1 625 448 -177 1.394
SF5Cl sulfur chloropentafluoride 7 B2 505 304 -201 1.658
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.650
H3O+ hydronium cation 2 A1 954 759 -195 1.257
ZnH Zinc monohydride 1 Σ 1608 1226 -382 1.312
ClOO chloroperoxy radical 2 A' 414 267 -147 1.550
ClOO chloroperoxy radical 3 A' 201 124 -78 1.628
Cl3- trichloride anion 2 Σu 327 248 -79 1.317
H2OH2O water dimer 11 A" 108 162 54 0.667
H2OH2O water dimer 12 A" 88 60 -28 1.472
H2POH Phosphinous acid 9 A" 375 251 -124 1.496
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.607
ZnCH3 Zinc monomethyl 6 E 315 584 269 0.540
CH3BO Borane, methyloxo- 7 E 897 1396 499 0.642