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 B1B95/6-311G*
Calculated values were scaled by 0.9586.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.657
CH3CONH2 Acetamide 20 A 259 188 -71 1.379
CH3OH Methyl alcohol 12 A" 200 344 144 0.582
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.266
CH3COOH Acetic acid 18 A" 93 74 -19 1.258
CHONH2 formamide 12 A" 289 204 -84 1.412
C3F8 perfluoropropane 9 A1 151 107 -44 1.408
C3F8 perfluoropropane 13 A2 276 208 -68 1.326
C3F8 perfluoropropane 19 B1 219 171 -48 1.284
CH3COOCH3 methyl acetate 27 A" 110 42 -68 2.627
C2F6 hexafluoroethane 4 A1u 68 52 -16 1.308
CBr2F2 Methane, dibromodifluoro- 3 A1 140 328 188 0.426
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.663
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 152 -41 1.273
C5H8 Cyclopentene 18 A' 254 155 -99 1.637
C4H6O2 2,3-Butanedione 21 Bg 240 74 -166 3.238
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.671
HCNO fulminic acid 5 Π 224 173 -51 1.292
C3H6O Oxetane 18 B1 90 57 -33 1.569
C2H3NO3 Oxamic acid 21 A" 162 73 -89 2.218
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.300
C2H3NO3 Oxamic acid 3 A' 2600 3476 876 0.748
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
COBr2 Carbonic dibromide 4 B1 757 503 -254 1.504
COBr2 Carbonic dibromide 6 B2 512 341 -171 1.502
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1742 -1228 1.705
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1421 -1508 2.061
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1373 -352 1.256
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1015 -371 1.366
C5H8O Methyl cyclopropyl ketone 10 A' 1352 940 -412 1.438
C5H8O Methyl cyclopropyl ketone 11 A' 1201 908 -293 1.323
C5H8O Methyl cyclopropyl ketone 12 A' 1170 733 -437 1.596
C5H8O Methyl cyclopropyl ketone 13 A' 1096 359 -737 3.056
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3029 2001 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1408 543 0.614
C5H8O Methyl cyclopropyl ketone 33 A" 601 1013 412 0.593
C5H8O Methyl cyclopropyl ketone 34 A" 265 584 319 0.454
NaOH sodium hydroxide 3 Π 300 73 -227 4.120
ZnS Zinc sulfide 1 Σ 459 354 -105 1.297
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.296
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 135 -36 1.267
CH3 Methyl radical 2 A2" 606 459 -148 1.322
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 144 -120 1.835
CH2OH Hydroxymethyl radical 9 A 234 432 198 0.542
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.658
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.633
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.298
BF3+ boron trifluoride cation 3 E' 1662 924 -738 1.799
BF3+ boron trifluoride cation 4 E' 411 -133 -544 -3.099
AsH3+ Arsine cation 2 A1 452 694 242 0.651
BrF5 bromine pentafluoride 6 B2 281 206 -75 1.363
ZnCl Zinc monochloride 1 Σ 391 263 -127 1.484
PCl5 Phosphorus pentachloride 2 A1' 370 261 -109 1.420
N2O3 Dinitrogen trioxide 9 A" 63 148 85 0.425
SiH- silicon monohydride anion 1 Σ 2175 1732 -443 1.256
SF5Cl sulfur chloropentafluoride 5 B1 625 449 -176 1.391
SF5Cl sulfur chloropentafluoride 7 B2 505 308 -197 1.640
SF5Cl sulfur chloropentafluoride 11 E 397 242 -155 1.640
H3O+ hydronium cation 2 A1 954 686 -268 1.390
ZnH Zinc monohydride 1 Σ 1608 1063 -544 1.512
FO2 Dioxygen monofluoride 2 A' 579 404 -175 1.434
FO2 Dioxygen monofluoride 3 A' 376 217 -159 1.736
ClOO chloroperoxy radical 2 A' 414 290 -124 1.427
ClOO chloroperoxy radical 3 A' 201 132 -69 1.527
Cl3- trichloride anion 2 Σu 327 242 -85 1.350
H2OH2O water dimer 7 A' 143 212 69 0.675
H2OH2O water dimer 11 A" 108 174 66 0.621
H2OH2O water dimer 12 A" 88 44 -44 1.994
H2POH Phosphinous acid 9 A" 375 260 -115 1.442
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
CH3BO Borane, methyloxo- 7 E 897 1419 522 0.632