National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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
C2H4+ Ethylene cation 4 Au 84 -441 -525 -0.191
CHONH2 formamide 12 A" 289 225 -64 1.285
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
C4H8S Thiophene, tetrahydro- 5 A 1464 2948 1484 0.497
C4H8S Thiophene, tetrahydro- 6 A 1441 2948 1507 0.489
C4H8S Thiophene, tetrahydro- 7 A 1321 2929 1608 0.451
C4H8S Thiophene, tetrahydro- 8 A 1276 2928 1652 0.436
C4H8S Thiophene, tetrahydro- 12 A 888 1417 529 0.627
C4H8S Thiophene, tetrahydro- 13 A 829 1309 480 0.633
C4H8S Thiophene, tetrahydro- 14 A 822 1284 462 0.640
C4H8S Thiophene, tetrahydro- 15 A 678 1261 583 0.538
C4H8S Thiophene, tetrahydro- 16 A 472 1240 768 0.381
C4H8S Thiophene, tetrahydro- 17 A 290 1195 905 0.243
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 15 A' 328 259 -69 1.265
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.333
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C6H6 Benzvalene 10 A1 996 741 -255 1.344
H2CS- thioformaldehyde anion 4 B1 450 160 -290 2.807
NaOH sodium hydroxide 3 Π 300 135 -165 2.221
ZnO zinc monoxide 1 Σ 720 570 -150 1.264
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
HCCN cyanomethylene 5 Π 129 -227 -356 -0.568
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.636
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.276
CaF2 Calcium difluoride 2 A1 120 75 -45 1.594
ZnF Zinc monofluoride 1 Σ 620 468 -152 1.325
ZnCl Zinc monochloride 1 Σ 391 271 -120 1.443
OClO- Chlorine dioxide anion 2 A1 418 326 -92 1.284
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.437
TiO2 Titanium dioxide 1 A1 959 369 -590 2.602
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
OPCl Phosphorus oxychloride 2 A' 308 469 161 0.656
OPCl Phosphorus oxychloride 3 A' 492 294 -198 1.674
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