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 B3PW91/6-31G**
Calculated values were scaled by 0.9584.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.642
CH3CONH2 Acetamide 20 A 259 151 -108 1.715
CH3COOH Acetic acid 18 A" 93 73 -20 1.282
CH3OH Methyl alcohol 12 A" 200 323 123 0.619
CH3COCH3 Acetone 12 A2 77 20 -57 3.857
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.256
CHONH2 formamide 12 A" 289 196 -93 1.473
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.282
CBr2F2 Methane, dibromodifluoro- 3 A1 140 320 180 0.437
C2F6 hexafluoroethane 4 A1u 68 48 -20 1.405
C3F8 perfluoropropane 13 A2 276 208 -68 1.326
CH3COOCH3 methyl acetate 27 A" 110 43 -67 2.558
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.689
C5H8 Cyclopentene 18 A' 254 137 -117 1.849
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.671
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.372
C4H6O2 2,3-Butanedione 21 Bg 240 95 -145 2.515
C3H6O Oxetane 18 B1 90 50 -40 1.786
C3O2 Carbon suboxide 7 Πu 61 117 56 0.520
C5H8 1,4-Pentadiene 16 A 137 284 147 0.482
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.502
COBr2 Carbonic dibromide 6 B2 512 332 -180 1.543
CH3ONO Methyl nitrite 15 A" 186 124 -62 1.505
C2F2 difluoroacetylene 4 Πg 270 208 -62 1.296
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1736 -1234 1.711
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1409 -1520 2.078
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1365 -360 1.263
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1150 -291 1.253
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1021 -365 1.358
C5H8O Methyl cyclopropyl ketone 10 A' 1352 935 -417 1.446
C5H8O Methyl cyclopropyl ketone 11 A' 1201 900 -301 1.335
C5H8O Methyl cyclopropyl ketone 12 A' 1170 727 -443 1.609
C5H8O Methyl cyclopropyl ketone 13 A' 1096 358 -738 3.063
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3028 2000 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1396 531 0.619
C5H8O Methyl cyclopropyl ketone 33 A" 601 1007 406 0.597
C5H8O Methyl cyclopropyl ketone 34 A" 265 579 314 0.458
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 206 62 0.699
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
CH3 Methyl radical 2 A2" 606 448 -159 1.355
CH3OO methylperoxy radical 12 A" 170 130 -40 1.305
CH2OH Hydroxymethyl radical 9 A 234 418 184 0.560
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.314
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.797
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.622
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.276
C2Cl2+ dichloroacetylene cation 5 Πu 233 178 -55 1.310
HClO4 perchloric acid 12 A" 191 143 -48 1.331
BF3+ boron trifluoride cation 3 E' 1662 974 -688 1.706
BF3+ boron trifluoride cation 4 E' 411 93 -318 4.415
AsH3+ Arsine cation 2 A1 452 668 216 0.676
PCl5 Phosphorus pentachloride 2 A1' 370 266 -104 1.391
NO3 Nitrogen trioxide 3 E' 1492 1154 -339 1.294
NO3 Nitrogen trioxide 4 E' 360 227 -133 1.585
ZnCN Zinc monocyanide 3 Π 212 56 -156 3.808
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.451
C3 carbon trimer 3 Πu 63 145 81 0.438
BrF5 bromine pentafluoride 6 B2 281 207 -74 1.359
FNO3 Fluorine nitrate 7 A' 303 462 159 0.656
CaOH Calcium monohydroxide 2 Σ 353 600 247 0.588
CaOH Calcium monohydroxide 3 Π 609 338 -271 1.799
Cu2 Copper dimer 1 Σg 265 388 123 0.683
TiO2 Titanium dioxide 1 A1 959 341 -618 2.810
SF5Cl sulfur chloropentafluoride 5 B1 625 444 -181 1.407
SF5Cl sulfur chloropentafluoride 7 B2 505 300 -205 1.684
H2POH Phosphinous acid 9 A" 375 251 -124 1.496
Mg2 Magnesium diatomic 1 Σg 51 84 32 0.612
SF5Cl sulfur chloropentafluoride 11 E 397 236 -161 1.684
H3O+ hydronium cation 2 A1 954 756 -198 1.262
ZnH2 Zinc hydride 3 Πu 633 479 -154 1.321
H2OH2O water dimer 7 A' 143 208 65 0.687
H2OH2O water dimer 8 A' 103 152 49 0.677
H2OH2O water dimer 11 A" 108 170 62 0.634
ClOO chloroperoxy radical 2 A' 414 325 -88 1.272
ClOO chloroperoxy radical 3 A' 201 116 -85 1.729
ZnCH3 Zinc monomethyl 6 E 315 598 283 0.527
CH3BO Borane, methyloxo- 7 E 897 1404 507 0.639