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/cc-pVTZ
Calculated values were scaled by 0.9616.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.629
CH3CONH2 Acetamide 20 A 259 163 -95 1.584
CH3COOH Acetic acid 18 A" 93 71 -22 1.309
CH3OH Methyl alcohol 12 A" 200 290 90 0.690
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.305
CHONH2 formamide 12 A" 289 210 -78 1.373
CH3COCl Acetyl Chloride 15 A" 166 128 -38 1.300
CBr2F2 Methane, dibromodifluoro- 3 A1 140 325 185 0.431
C3F8 perfluoropropane 13 A2 276 216 -60 1.279
CH3COOCH3 methyl acetate 27 A" 110 39 -71 2.845
C3H6O 2-Propen-1-ol 23 A 277 218 -59 1.273
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.689
C5H8 Cyclopentene 18 A' 254 133 -121 1.917
C4H6O2 2,3-Butanedione 21 Bg 240 106 -134 2.272
C5H12 Propane, 2,2-dimethyl- 12 T1 203 300 97 0.677
C2H3NO3 Oxamic acid 3 A' 2600 3465 865 0.750
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 17 A" 815 651 -164 1.251
C2H3NO3 Oxamic acid 21 A" 162 64 -98 2.526
C3H6O Oxetane 18 B1 90 51 -39 1.763
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
COBr2 Carbonic dibromide 4 B1 757 506 -251 1.496
COBr2 Carbonic dibromide 6 B2 512 338 -174 1.513
CH3ONO Methyl nitrite 15 A" 186 112 -74 1.663
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1716 -1254 1.731
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1400 -1529 2.092
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1360 -365 1.269
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1146 -295 1.257
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1015 -371 1.366
C5H8O Methyl cyclopropyl ketone 10 A' 1352 931 -421 1.453
C5H8O Methyl cyclopropyl ketone 11 A' 1201 894 -307 1.343
C5H8O Methyl cyclopropyl ketone 12 A' 1170 723 -447 1.618
C5H8O Methyl cyclopropyl ketone 13 A' 1096 358 -738 3.061
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3021 1993 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1393 528 0.621
C5H8O Methyl cyclopropyl ketone 33 A" 601 1005 404 0.598
C5H8O Methyl cyclopropyl ketone 34 A" 265 579 314 0.458
SiF2+ Silicon difluoride cation 2 A1 350 274 -76 1.279
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.310
CH3OO methylperoxy radical 12 A" 170 126 -44 1.345
CH2OH Hydroxymethyl radical 9 A 234 399 165 0.586
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 148 -116 1.783
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.629
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.655
C4H6 Methylenecyclopropane 17 B1 360 285 -75 1.264
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.263
BF3+ boron trifluoride cation 3 E' 1662 972 -689 1.709
BF3+ boron trifluoride cation 4 E' 411 24 -387 17.462
AsH3+ Arsine cation 2 A1 452 664 212 0.681
BrF5 bromine pentafluoride 6 B2 281 219 -62 1.282
PCl5 Phosphorus pentachloride 2 A1' 370 270 -100 1.369
N2O3 Dinitrogen trioxide 9 A" 63 137 74 0.460
NO3 Nitrogen trioxide 3 E' 1492 1116 -377 1.337
NO3 Nitrogen trioxide 4 E' 360 214 -146 1.682
TiO2 Titanium dioxide 1 A1 959 332 -627 2.889
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
SF5Cl sulfur chloropentafluoride 5 B1 625 466 -159 1.342
SF5Cl sulfur chloropentafluoride 7 B2 505 313 -192 1.615
SF5Cl sulfur chloropentafluoride 11 E 397 248 -149 1.600
ClOO chloroperoxy radical 3 A' 201 86 -116 2.350
Cl3- trichloride anion 2 Σu 327 261 -66 1.255
H2POH Phosphinous acid 9 A" 375 258 -117 1.453
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.624
CH3BO Borane, methyloxo- 7 E 897 1393 497 0.644