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 mPW1PW91/6-31G**
Calculated values were scaled by 0.9515.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.645
CH3CONH2 Acetamide 20 A 259 152 -107 1.700
CH3OH Methyl alcohol 12 A" 200 323 123 0.620
CH3COCH3 Acetone 12 A2 77 32 -45 2.393
CHONH2 formamide 12 A" 289 199 -90 1.451
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.433
C2F6 hexafluoroethane 4 A1u 68 47 -21 1.451
C3F8 perfluoropropane 13 A2 276 207 -69 1.331
CH3COOCH3 methyl acetate 27 A" 110 50 -60 2.191
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.697
C5H8 Cyclopentene 18 A' 254 140 -114 1.812
C8H8 cubane 15 T2g 821 651 -170 1.262
C4H6O2 2,3-Butanedione 21 Bg 240 94 -146 2.546
C5H12 Propane, 2,2-dimethyl- 12 T1 203 302 99 0.673
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.275
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.363
C3O2 Carbon suboxide 7 Πu 61 114 53 0.535
C3H6O Oxetane 18 B1 90 46 -44 1.969
COBr2 Carbonic dibromide 4 B1 757 506 -251 1.496
COBr2 Carbonic dibromide 6 B2 512 335 -177 1.528
C5H8 1,4-Pentadiene 16 A 137 283 146 0.485
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.697
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1742 -1228 1.705
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1406 -1523 2.083
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1367 -358 1.262
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1021 -365 1.357
C5H8O Methyl cyclopropyl ketone 10 A' 1352 936 -416 1.445
C5H8O Methyl cyclopropyl ketone 11 A' 1201 902 -299 1.332
C5H8O Methyl cyclopropyl ketone 12 A' 1170 729 -441 1.606
C5H8O Methyl cyclopropyl ketone 13 A' 1096 357 -739 3.070
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3024 1996 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1393 528 0.621
C5H8O Methyl cyclopropyl ketone 33 A" 601 1006 405 0.597
C5H8O Methyl cyclopropyl ketone 34 A" 265 578 313 0.458
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.331
CH3OO methylperoxy radical 12 A" 170 128 -42 1.328
CH3 Methyl radical 2 A2" 606 445 -161 1.363
CH2OH Hydroxymethyl radical 9 A 234 413 179 0.567
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.270
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.602
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.795
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C2Cl2+ dichloroacetylene cation 5 Πu 233 178 -55 1.306
BF3+ boron trifluoride cation 3 E' 1662 903 -758 1.839
BF3+ boron trifluoride cation 4 E' 411 -194 -605 -2.123
AsH3+ Arsine cation 2 A1 452 666 214 0.679
BrF5 bromine pentafluoride 6 B2 281 212 -69 1.325
ZnCN Zinc monocyanide 3 Π 212 68 -144 3.134
PCl5 Phosphorus pentachloride 2 A1' 370 270 -100 1.371
C3 carbon trimer 3 Πu 63 142 78 0.447
CaOH Calcium monohydroxide 2 Σ 353 600 247 0.588
CaOH Calcium monohydroxide 3 Π 609 342 -267 1.781
TiO2 Titanium dioxide 1 A1 959 340 -619 2.823
H3O+ hydronium cation 2 A1 954 754 -200 1.265
ZnH2 Zinc hydride 3 Πu 633 479 -153 1.320
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.450
SF5Cl sulfur chloropentafluoride 11 E 397 239 -158 1.664
SF5Cl sulfur chloropentafluoride 7 B2 505 303 -202 1.666
SF5Cl sulfur chloropentafluoride 5 B1 625 448 -177 1.397
ClOO chloroperoxy radical 2 A' 414 278 -136 1.488
ClOO chloroperoxy radical 3 A' 201 121 -80 1.661
H2OH2O water dimer 7 A' 143 211 68 0.679
H2OH2O water dimer 8 A' 103 148 45 0.694
H2OH2O water dimer 11 A" 108 168 60 0.644
Mg2 Magnesium diatomic 1 Σg 51 86 35 0.595
CH3BO Borane, methyloxo- 7 E 897 1401 505 0.640
H2POH Phosphinous acid 9 A" 375 254 -122 1.479
ZnCH3 Zinc monomethyl 6 E 315 595 280 0.529