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(2df,p)
Calculated values were scaled by 0.9614.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.633
CH3COOH Acetic acid 18 A" 93 74 -19 1.254
CH3OH Methyl alcohol 12 A" 200 310 110 0.645
CH3CONH2 Acetamide 20 A 259 169 -89 1.528
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.305
CHONH2 formamide 12 A" 289 169 -120 1.712
CBr2F2 Methane, dibromodifluoro- 3 A1 140 334 194 0.419
C3F8 perfluoropropane 13 A2 276 209 -67 1.319
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.681
CH3OCHO methyl formate 18 A" 130 104 -26 1.250
C5H8 Cyclopentene 18 A' 254 133 -121 1.910
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.370
C6H4 Benzyne 24 B2 472 349 -123 1.351
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.316
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.682
C3H6O Oxetane 18 B1 90 61 -29 1.467
HCNO fulminic acid 5 Π 224 118 -106 1.897
Zn(CH3)2 dimethyl zinc 11 E' 134 99 -35 1.349
C5H8 1,4-Pentadiene 16 A 137 283 146 0.485
COBr2 Carbonic dibromide 4 B1 757 522 -235 1.450
COBr2 Carbonic dibromide 6 B2 512 346 -166 1.481
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1737 -1233 1.710
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1400 -1529 2.092
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1356 -369 1.272
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1145 -296 1.259
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1018 -368 1.362
C5H8O Methyl cyclopropyl ketone 10 A' 1352 932 -420 1.451
C5H8O Methyl cyclopropyl ketone 11 A' 1201 898 -303 1.337
C5H8O Methyl cyclopropyl ketone 12 A' 1170 725 -445 1.614
C5H8O Methyl cyclopropyl ketone 13 A' 1096 356 -740 3.083
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3029 2001 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1388 523 0.623
C5H8O Methyl cyclopropyl ketone 33 A" 601 1006 405 0.597
C5H8O Methyl cyclopropyl ketone 34 A" 265 579 314 0.457
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.310
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
CH3OO methylperoxy radical 12 A" 170 124 -46 1.368
CH3 Methyl radical 2 A2" 606 455 -152 1.333
CH2OH Hydroxymethyl radical 9 A 234 421 187 0.555
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 861 -275 1.320
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 149 -115 1.773
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.592
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.654
C2Cl2+ dichloroacetylene cation 5 Πu 233 186 -47 1.252
BF3+ boron trifluoride cation 3 E' 1662 984 -677 1.688
BF3+ boron trifluoride cation 4 E' 411 19 -392 21.391
GaF3 Gallium trifluoride 4 E' 192 110 -82 1.746
CaF2 Calcium difluoride 2 A1 120 93 -27 1.295
ZnCN Zinc monocyanide 3 Π 212 129 -83 1.638
PCl5 Phosphorus pentachloride 2 A1' 370 275 -95 1.346
N2O3 Dinitrogen trioxide 9 A" 63 143 80 0.440
C3 carbon trimer 3 Πu 63 128 65 0.494
CaOH Calcium monohydroxide 2 Σ 353 616 263 0.573
CaOH Calcium monohydroxide 3 Π 609 332 -277 1.836
Cu2 Copper dimer 1 Σg 265 405 141 0.653
TiO2 Titanium dioxide 1 A1 959 341 -618 2.812
SF5Cl sulfur chloropentafluoride 5 B1 625 473 -152 1.320
SF5Cl sulfur chloropentafluoride 7 B2 505 317 -188 1.595
SF5Cl sulfur chloropentafluoride 11 E 397 250 -147 1.586
ZnH2 Zinc hydride 3 Πu 633 391 -242 1.618
ClOO chloroperoxy radical 3 A' 201 87 -114 2.310
H2OH2O water dimer 7 A' 143 206 63 0.696
H2OH2O water dimer 8 A' 103 155 52 0.664
H2OH2O water dimer 11 A" 108 168 60 0.643
H2OH2O water dimer 12 A" 88 56 -32 1.585
H2POH Phosphinous acid 9 A" 375 258 -117 1.454
Mg2 Magnesium diatomic 1 Σg 51 87 36 0.589
ZnCH3 Zinc monomethyl 6 E 315 574 259 0.549
CH3BO Borane, methyloxo- 7 E 897 1394 497 0.643