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(2df,p)
Calculated values were scaled by 0.9547.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.638
CH3CONH2 Acetamide 20 A 259 168 -91 1.542
CH3COOH Acetic acid 18 A" 93 71 -22 1.303
CH3OH Methyl alcohol 12 A" 200 309 109 0.646
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.269
CHONH2 formamide 12 A" 289 168 -121 1.718
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.415
C3F8 perfluoropropane 13 A2 276 209 -67 1.323
C3H6O 2-Propen-1-ol 24 A 188 112 -77 1.687
C5H8 Cyclopentene 18 A' 254 135 -119 1.878
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.373
C6H4 Benzyne 24 B2 472 344 -128 1.374
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.682
C2H3NO3 Oxamic acid 3 A' 2600 3480 880 0.747
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.313
C3H6O Oxetane 18 B1 90 57 -33 1.578
Zn(CH3)2 dimethyl zinc 11 E' 134 100 -34 1.335
C5H8 1,4-Pentadiene 16 A 137 281 144 0.487
COBr2 Carbonic dibromide 4 B1 757 524 -233 1.445
COBr2 Carbonic dibromide 6 B2 512 349 -163 1.469
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1743 -1227 1.704
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1398 -1531 2.096
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1357 -368 1.271
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1146 -295 1.258
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1018 -368 1.361
C5H8O Methyl cyclopropyl ketone 10 A' 1352 932 -420 1.450
C5H8O Methyl cyclopropyl ketone 11 A' 1201 900 -301 1.334
C5H8O Methyl cyclopropyl ketone 12 A' 1170 726 -444 1.612
C5H8O Methyl cyclopropyl ketone 13 A' 1096 355 -741 3.089
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3025 1997 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1385 520 0.625
C5H8O Methyl cyclopropyl ketone 33 A" 601 1006 405 0.598
C5H8O Methyl cyclopropyl ketone 34 A" 265 578 313 0.458
NaOH sodium hydroxide 3 Π 300 127 -173 2.368
SiF2+ Silicon difluoride cation 2 A1 350 268 -82 1.305
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.316
CH3OO methylperoxy radical 12 A" 170 125 -45 1.362
CH3 Methyl radical 2 A2" 606 451 -156 1.346
CH2OH Hydroxymethyl radical 9 A 234 416 182 0.563
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 860 -276 1.321
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 148 -116 1.790
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.644
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.654
BF3+ boron trifluoride cation 3 E' 1662 911 -751 1.824
BF3+ boron trifluoride cation 4 E' 411 -227 -638 -1.810
GaF3 Gallium trifluoride 4 E' 192 110 -82 1.744
CaF2 Calcium difluoride 2 A1 120 92 -28 1.307
ZnCN Zinc monocyanide 3 Π 212 132 -80 1.606
PCl5 Phosphorus pentachloride 2 A1' 370 279 -91 1.327
N2O3 Dinitrogen trioxide 9 A" 63 143 80 0.439
Li2O dilithium oxide 3 Πu 112 160 48 0.699
C3 carbon trimer 3 Πu 63 124 60 0.513
CaOH Calcium monohydroxide 2 Σ 353 616 263 0.573
CaOH Calcium monohydroxide 3 Π 609 332 -277 1.835
TiO2 Titanium dioxide 1 A1 959 339 -620 2.826
SF5Cl sulfur chloropentafluoride 5 B1 625 477 -148 1.310
SF5Cl sulfur chloropentafluoride 7 B2 505 320 -185 1.580
SF5Cl sulfur chloropentafluoride 11 E 397 253 -144 1.571
ZnH2 Zinc hydride 3 Πu 633 397 -236 1.594
ClOO chloroperoxy radical 2 A' 414 304 -109 1.360
ClOO chloroperoxy radical 3 A' 201 124 -77 1.622
H2OH2O water dimer 7 A' 143 209 66 0.685
H2OH2O water dimer 8 A' 103 153 50 0.674
H2OH2O water dimer 11 A" 108 167 59 0.648
H2OH2O water dimer 12 A" 88 48 -40 1.843
H2POH Phosphinous acid 9 A" 375 260 -116 1.446
Mg2 Magnesium diatomic 1 Σg 51 88 37 0.578
ZnCH3 Zinc monomethyl 6 E 315 571 256 0.551
CH3BO Borane, methyloxo- 7 E 897 1391 495 0.645