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 mPW1PW91/6-31+G**
Calculated values were scaled by 0.9518.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.645
CH3COOH Acetic acid 18 A" 93 66 -27 1.412
CH3OH Methyl alcohol 12 A" 200 304 104 0.658
C2H4+ Ethylene cation 4 Au 84 -428 -512 -0.196
CH3COCl Acetyl Chloride 15 A" 166 125 -41 1.331
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.424
C3F8 perfluoropropane 13 A2 276 211 -65 1.307
CH3COOCH3 methyl acetate 27 A" 110 33 -77 3.373
CF2CCl2 difluorodichloroethylene 7 B1 1327 571 -756 2.325
CF2CCl2 difluorodichloroethylene 8 B1 989 319 -670 3.096
CF2CCl2 difluorodichloroethylene 11 B2 564 438 -126 1.287
CF2CCl2 difluorodichloroethylene 12 B2 323 176 -147 1.833
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.715
C5H8 Cyclopentene 18 A' 254 146 -108 1.739
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 534 183 0.657
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 332 -877 3.643
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 402 -131 1.324
C6F6 hexafluorobenzene 8 B2g 243 179 -64 1.355
C6F6 hexafluorobenzene 20 E2u 175 131 -44 1.332
C4H6O2 2,3-Butanedione 21 Bg 240 99 -141 2.427
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.673
C2H3NO3 Oxamic acid 3 A' 2600 3462 862 0.751
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 21 A" 162 65 -97 2.509
C3H6O Oxetane 18 B1 90 19 -71 4.770
C3O2 Carbon suboxide 7 Πu 61 156 95 0.392
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.296
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 134 -37 1.280
CH3OO methylperoxy radical 12 A" 170 130 -40 1.307
CH2OH Hydroxymethyl radical 9 A 234 401 167 0.583
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 862 -274 1.318
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 140 -124 1.886
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 97 -261 3.679
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.272
BrF5 bromine pentafluoride 6 B2 281 203 -78 1.384
PCl5 Phosphorus pentachloride 2 A1' 370 267 -103 1.386
N2O3 Dinitrogen trioxide 9 A" 63 131 68 0.482
C3 carbon trimer 3 Πu 63 148 85 0.428
CaOH Calcium monohydroxide 2 Σ 353 558 205 0.632
CaOH Calcium monohydroxide 3 Π 609 393 -216 1.551
TiO2 Titanium dioxide 1 A1 959 332 -627 2.887
SF5Cl sulfur chloropentafluoride 5 B1 625 445 -180 1.405
SF5Cl sulfur chloropentafluoride 7 B2 505 301 -204 1.676
SF5Cl sulfur chloropentafluoride 11 E 397 238 -159 1.666
H3O+ hydronium cation 2 A1 954 746 -209 1.280
C2H4O4 Formic acid dimer 13 Au 1050 74 -976 14.190
FO2 Dioxygen monofluoride 3 A' 376 229 -147 1.643
ClOO chloroperoxy radical 2 A' 414 266 -147 1.553
ClOO chloroperoxy radical 3 A' 201 111 -90 1.813
Cl3- trichloride anion 2 Σu 327 257 -70 1.274
F3- trifluoride anion 2 Σu 550 428 -122 1.284
H2POH Phosphinous acid 9 A" 375 257 -119 1.462
Mg2 Magnesium diatomic 1 Σg 51 86 35 0.597
ZnCH3 Zinc monomethyl 6 E 315 585 270 0.538
CH3BO Borane, methyloxo- 7 E 897 1394 497 0.644