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 B1B95/6-31+G**
Calculated values were scaled by 0.9566.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.660
CH3COOH Acetic acid 18 A" 93 65 -28 1.441
CH3OH Methyl alcohol 12 A" 200 307 107 0.651
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.255
CH3COCl Acetyl Chloride 15 A" 166 121 -45 1.369
CBr2F2 Methane, dibromodifluoro- 3 A1 140 332 192 0.422
C3F8 perfluoropropane 13 A2 276 206 -70 1.340
CH3COOCH3 methyl acetate 26 A" 136 89 -47 1.528
CH3COOCH3 methyl acetate 27 A" 110 27 -83 4.076
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.713
C5H12 Pentane 23 A2 131 104 -27 1.257
C5H8 Cyclopentene 18 A' 254 154 -100 1.650
C4H6O2 2,3-Butanedione 21 Bg 240 100 -140 2.405
C5H12 Propane, 2,2-dimethyl- 12 T1 203 296 93 0.686
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.428
C2H3NO3 Oxamic acid 17 A" 815 647 -168 1.260
C2H3NO3 Oxamic acid 15 A' 328 248 -80 1.322
C2H3NO3 Oxamic acid 3 A' 2600 3463 863 0.751
C6H4 Benzyne 24 B2 472 370 -102 1.277
C3H6O Oxetane 18 B1 90 -40 -130 -2.228
C3O2 Carbon suboxide 7 Πu 61 155 94 0.393
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
COBr2 Carbonic dibromide 6 B2 512 347 -165 1.474
COBr2 Carbonic dibromide 4 B1 757 524 -233 1.444
CH3SSCH3 Disulfide, dimethyl 13 A 117 87 -30 1.347
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1732 -1238 1.715
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1404 -1525 2.087
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1369 -356 1.260
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1018 -368 1.361
C5H8O Methyl cyclopropyl ketone 10 A' 1352 937 -415 1.443
C5H8O Methyl cyclopropyl ketone 11 A' 1201 907 -294 1.324
C5H8O Methyl cyclopropyl ketone 12 A' 1170 730 -440 1.603
C5H8O Methyl cyclopropyl ketone 13 A' 1096 359 -737 3.055
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3036 2008 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1401 536 0.617
C5H8O Methyl cyclopropyl ketone 33 A" 601 1005 404 0.598
C5H8O Methyl cyclopropyl ketone 34 A" 265 579 314 0.457
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.309
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.683
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 134 -37 1.275
CH3OO methylperoxy radical 12 A" 170 120 -50 1.414
CH2OH Hydroxymethyl radical 9 A 234 419 185 0.558
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 862 -274 1.317
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 138 -126 1.917
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 96 -262 3.734
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.640
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.279
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.266
BF3+ boron trifluoride cation 4 E' 411 -129 -540 -3.194
BF3+ boron trifluoride cation 3 E' 1662 934 -728 1.780
BrF5 bromine pentafluoride 6 B2 281 203 -78 1.387
PCl5 Phosphorus pentachloride 2 A1' 370 270 -100 1.371
N2O3 Dinitrogen trioxide 9 A" 63 136 73 0.463
NO3 Nitrogen trioxide 3 E' 1492 1140 -353 1.310
NO3 Nitrogen trioxide 4 E' 360 205 -155 1.754
C3 carbon trimer 3 Πu 63 143 80 0.443
LiS Lithium monosulfide 1 Σ 580 -10005 -10585 -0.058
SF5Cl sulfur chloropentafluoride 5 B1 625 448 -177 1.396
SF5Cl sulfur chloropentafluoride 7 B2 505 307 -198 1.647
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.646
H3O+ hydronium cation 2 A1 954 742 -212 1.285
SiF3 Silicon trifluoride radical 2 A1 406 285 -121 1.425
SiF3 Silicon trifluoride radical 3 E 959 669 -289 1.432
SiF3 Silicon trifluoride radical 4 E 290 -5069 -5359 -0.057
ClOO chloroperoxy radical 2 A' 414 293 -120 1.411
ClOO chloroperoxy radical 3 A' 201 108 -93 1.858
Cl3- trichloride anion 2 Σu 327 251 -76 1.302
ZnCH3 Zinc monomethyl 6 E 315 579 264 0.544
CH3BO Borane, methyloxo- 7 E 897 1397 500 0.642
H2POH Phosphinous acid 9 A" 375 261 -115 1.440
F3- trifluoride anion 2 Σu 550 412 -138 1.335
H2OH2O water dimer 12 A" 88 140 52 0.629
H2OH2O water dimer 11 A" 108 171 63 0.633
H2OH2O water dimer 8 A' 103 155 52 0.664