National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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/cc-pVTZ
Calculated values were scaled by 0.9592.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.633
CH3CONH2 Acetamide 20 A 259 159 -99 1.624
CH3OH Methyl alcohol 12 A" 200 291 91 0.688
CH3COCH3 Acetone 12 A2 77 24 -53 3.235
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.295
C2H4+ Ethylene cation 4 Au 84 -454 -538 -0.185
CHONH2 formamide 12 A" 289 209 -80 1.383
CH3COCl Acetyl Chloride 15 A" 166 132 -34 1.259
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.424
C3F8 perfluoropropane 13 A2 276 216 -60 1.276
CH3COOCH3 methyl acetate 27 A" 110 46 -64 2.366
CF2CCl2 difluorodichloroethylene 7 B1 1327 594 -733 2.233
CF2CCl2 difluorodichloroethylene 8 B1 989 320 -669 3.091
CF2CCl2 difluorodichloroethylene 11 B2 564 446 -118 1.263
CF2CCl2 difluorodichloroethylene 12 B2 323 180 -143 1.798
C3H6O 2-Propen-1-ol 23 A 277 220 -57 1.257
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.680
C5H8 Cyclopentene 18 A' 254 138 -116 1.840
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 556 205 0.631
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 340 -869 3.557
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 406 -127 1.314
C6F6 hexafluorobenzene 8 B2g 243 182 -61 1.337
C6F6 hexafluorobenzene 20 E2u 175 133 -42 1.320
C4H6O2 2,3-Butanedione 21 Bg 240 104 -136 2.301
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.674
C2H3NO3 Oxamic acid 3 A' 2600 3479 879 0.747
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.270
C2H3NO3 Oxamic acid 21 A" 162 65 -97 2.493
C3H6O Oxetane 18 B1 90 41 -48 2.164
C5H8 1,4-Pentadiene 16 A 137 286 149 0.480
NaOH sodium hydroxide 3 Π 300 137 -163 2.190
SiF2+ Silicon difluoride cation 2 A1 350 276 -74 1.268
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.307
CH3OO methylperoxy radical 12 A" 170 125 -45 1.358
CH2OH Hydroxymethyl radical 9 A 234 398 164 0.588
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.312
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.795
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 97 -261 3.697
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.652
C4H6 Methylenecyclopropane 17 B1 360 288 -72 1.252
PCl5 Phosphorus pentachloride 2 A1' 370 275 -95 1.346
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.457
TiO2 Titanium dioxide 1 A1 959 332 -627 2.885
SF5Cl sulfur chloropentafluoride 5 B1 625 472 -153 1.325
SF5Cl sulfur chloropentafluoride 7 B2 505 317 -188 1.591
SF5Cl sulfur chloropentafluoride 11 E 397 252 -145 1.576
C2H4O4 Formic acid dimer 13 Au 1050 73 -977 14.448
ClOO chloroperoxy radical 2 A' 414 292 -122 1.417
ClOO chloroperoxy radical 3 A' 201 117 -85 1.724
Cl3- trichloride anion 2 Σu 327 259 -68 1.262
H2POH Phosphinous acid 9 A" 375 261 -114 1.438
Mg2 Magnesium diatomic 1 Σg 51 84 33 0.607
CH3BO Borane, methyloxo- 7 E 897 1396 500 0.642