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 PBEPBE/6-311+G(3df,2p)
Calculated values were scaled by 0.9918.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 182 69 0.622
CH3CONH2 Acetamide 20 A 259 191 -67 1.352
CH3COOH Acetic acid 18 A" 93 62 -31 1.511
C2H6O2S Dimethyl sulfone 20 B1 262 208 -54 1.262
CH3COCl Acetyl Chloride 15 A" 166 129 -37 1.285
C2H2O2 Ethanedial 7 Au 127 105 -22 1.213
C4H8S Thiophene, tetrahydro- 5 A 1464 2953 1489 0.496
C4H8S Thiophene, tetrahydro- 6 A 1441 2953 1512 0.488
C4H8S Thiophene, tetrahydro- 7 A 1321 2939 1618 0.449
C4H8S Thiophene, tetrahydro- 8 A 1276 2938 1662 0.434
C4H8S Thiophene, tetrahydro- 12 A 888 1414 526 0.628
C4H8S Thiophene, tetrahydro- 13 A 829 1296 467 0.639
C4H8S Thiophene, tetrahydro- 14 A 822 1275 453 0.644
C4H8S Thiophene, tetrahydro- 15 A 678 1243 565 0.546
C4H8S Thiophene, tetrahydro- 16 A 472 1229 757 0.384
C4H8S Thiophene, tetrahydro- 17 A 290 1187 897 0.244
C5H8 Cyclopentene 18 A' 254 142 -112 1.783
C4H4N2 Pyridazine 13 A2 421 342 -79 1.231
C5H12 Propane, 2,2-dimethyl- 12 T1 203 306 103 0.664
C3O2 Carbon suboxide 7 Πu 61 48 -13 1.261
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.573
C2H3NO3 Oxamic acid 17 A" 815 657 -158 1.241
C2H3NO3 Oxamic acid 16 A" 984 793 -191 1.242
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 3 A' 2600 3470 870 0.749
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.229
CH3ONO Methyl nitrite 15 A" 186 153 -33 1.213
C6H6 Benzvalene 10 A1 996 740 -256 1.346
H2CS- thioformaldehyde anion 4 B1 450 299 -151 1.506
NaOH sodium hydroxide 3 Π 300 94 -206 3.193
CH2OH Hydroxymethyl radical 9 A 234 400 166 0.585
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 870 -266 1.306
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 152 -112 1.734
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 102 -256 3.510
C4H6 Methylenecyclopropane 17 B1 360 275 -85 1.309
PCl5 Phosphorus pentachloride 7 E' 100 81 -19 1.235
N2O4 Dinitrogen tetroxide 9 B2u 265 187 -78 1.416
OClO- Chlorine dioxide anion 2 A1 418 344 -74 1.213
BrF3 Bromine trifluoride 3 A1 242 200 -42 1.210
ClOO chloroperoxy radical 3 A' 201 293 92 0.687
B2H6 Diborane 14 B2u 369 304 -64 1.211
OPCl Phosphorus oxychloride 2 A' 308 475 167 0.648
OPCl Phosphorus oxychloride 3 A' 492 286 -206 1.719
Mg2 Magnesium diatomic 1 Σg 51 102 51 0.500
ZnCN Zinc monocyanide 3 Π 212 167 -45 1.268