National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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/aug-cc-pVDZ
Calculated values were scaled by 0.9579.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.645
CH3COOH Acetic acid 18 A" 93 70 -23 1.319
CH3OH Methyl alcohol 12 A" 200 300 100 0.667
C2H6O2S Dimethyl sulfone 20 B1 262 186 -76 1.407
CBr2F2 Methane, dibromodifluoro- 3 A1 140 329 189 0.426
C3F8 perfluoropropane 13 A2 276 205 -71 1.344
CH3COOCH3 methyl acetate 26 A" 136 70 -66 1.945
CH3COOCH3 methyl acetate 27 A" 110 39 -71 2.798
CF2CCl2 difluorodichloroethylene 7 B1 1327 579 -748 2.292
CF2CCl2 difluorodichloroethylene 8 B1 989 315 -674 3.135
CF2CCl2 difluorodichloroethylene 11 B2 564 440 -124 1.281
CF2CCl2 difluorodichloroethylene 12 B2 323 171 -152 1.888
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.730
C5H12 Pentane 23 A2 131 103 -28 1.272
C5H8 Cyclopentene 18 A' 254 142 -112 1.786
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 542 191 0.648
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 329 -880 3.675
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 397 -136 1.341
C6F6 hexafluorobenzene 8 B2g 243 180 -63 1.347
C6F6 hexafluorobenzene 20 E2u 175 131 -44 1.332
C4H6O2 2,3-Butanedione 21 Bg 240 152 -88 1.584
C4H2 Diacetylene 7 Πg 482 197 -285 2.441
C6H4 Benzyne 24 B2 472 364 -108 1.298
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.682
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 15 A' 328 250 -78 1.313
C2H3NO3 Oxamic acid 21 A" 162 71 -91 2.290
C3H6O Oxetane 18 B1 90 -29 -118 -3.144
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
C4N2 2-Butynedinitrile 7 Πg 263 206 -57 1.277
SiF2+ Silicon difluoride cation 2 A1 350 257 -93 1.363
CH2OH Hydroxymethyl radical 9 A 234 404 170 0.579
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
C4H6 Methylenecyclopropane 17 B1 360 272 -88 1.324
LiCl lithium chloride 1 Σ 643 -926 -1569 -0.694
HClO4 perchloric acid 12 A" 191 130 -61 1.474
LiF lithium fluoride 1 Σ 911 655 -256 1.391
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.333
PCl5 Phosphorus pentachloride 2 A1' 370 277 -93 1.335
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.450
SF5 Sulfur pentafluoride 9 E 387 305 -82 1.270
C3 carbon trimer 3 Πu 63 -122 -185 -0.521
C4 Carbon tetramer 4 Πg 323 225 -98 1.434
BH3CO Borane carbonyl 3 A1 1073 738 -335 1.454
BH3CO Borane carbonyl 4 A1 691 -1874 -2565 -0.369
BH3NH3 borane ammonia 4 A1 1178 3348 2170 0.352
BH3NH3 borane ammonia 5 A1 603 2342 1739 0.257
BH3NH3 borane ammonia 8 E 2406 3462 1056 0.695
BH3NH3 borane ammonia 9 E 1611 2402 791 0.671
SF5Cl sulfur chloropentafluoride 5 B1 625 435 -190 1.438
SF5Cl sulfur chloropentafluoride 7 B2 505 307 -198 1.643
SF5Cl sulfur chloropentafluoride 11 E 397 241 -156 1.650
C2H4O4 Formic acid dimer 13 Au 1050 71 -979 14.687
C5H6N+ Pyridinium 6 A1 1490 1180 -310 1.263
C5H6N+ Pyridinium 19 B1 667 516 -151 1.293
ClOO chloroperoxy radical 2 A' 414 291 -122 1.420
ClOO chloroperoxy radical 3 A' 201 114 -88 1.772
Cl3- trichloride anion 2 Σu 327 251 -76 1.305
F3- trifluoride anion 2 Σu 550 411 -139 1.337
H2POH Phosphinous acid 9 A" 375 239 -136 1.571
CH3BO Borane, methyloxo- 7 E 897 1366 469 0.657