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 0.9601.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.658
CH3CONH2 Acetamide 20 A 259 193 -65 1.338
CH3OH Methyl alcohol 12 A" 200 320 120 0.625
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.292
C3F8 perfluoropropane 9 A1 151 107 -44 1.406
C3F8 perfluoropropane 13 A2 276 209 -67 1.323
C3F8 perfluoropropane 19 B1 219 171 -48 1.282
CHONH2 formamide 12 A" 289 220 -69 1.315
C2F6 hexafluoroethane 4 A1u 68 52 -16 1.306
CBr2F2 Methane, dibromodifluoro- 3 A1 140 329 189 0.426
CH3COOCH3 methyl acetate 26 A" 136 88 -48 1.540
CH3COOCH3 methyl acetate 27 A" 110 43 -67 2.552
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.658
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 154 -39 1.254
C5H8 Cyclopentene 18 A' 254 155 -99 1.642
C4H6O2 2,3-Butanedione 21 Bg 240 106 -134 2.262
C5H12 Propane, 2,2-dimethyl- 12 T1 203 295 92 0.689
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.301
C2H3NO3 Oxamic acid 21 A" 162 72 -90 2.243
C3H6O Oxetane 18 B1 90 59 -31 1.525
C5H8 1,4-Pentadiene 16 A 137 285 148 0.480
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.502
COBr2 Carbonic dibromide 6 B2 512 341 -171 1.500
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1742 -1228 1.705
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1406 -1523 2.084
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1366 -359 1.263
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1152 -289 1.251
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1016 -370 1.364
C5H8O Methyl cyclopropyl ketone 10 A' 1352 937 -415 1.442
C5H8O Methyl cyclopropyl ketone 11 A' 1201 907 -294 1.324
C5H8O Methyl cyclopropyl ketone 12 A' 1170 732 -438 1.599
C5H8O Methyl cyclopropyl ketone 13 A' 1096 360 -736 3.045
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3033 2005 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1399 534 0.618
C5H8O Methyl cyclopropyl ketone 33 A" 601 1008 407 0.597
C5H8O Methyl cyclopropyl ketone 34 A" 265 583 318 0.454
NaOH sodium hydroxide 3 Π 300 121 -179 2.478
ZnS Zinc sulfide 1 Σ 459 354 -105 1.295
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.294
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
CH3 Methyl radical 2 A2" 606 460 -147 1.320
CH2OH Hydroxymethyl radical 9 A 234 433 199 0.541
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.317
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 145 -119 1.816
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.639
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.632
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.282
BF3+ boron trifluoride cation 3 E' 1662 925 -737 1.796
BF3+ boron trifluoride cation 4 E' 411 -133 -544 -3.094
BrF5 bromine pentafluoride 6 B2 281 206 -75 1.361
ZnCl Zinc monochloride 1 Σ 391 264 -127 1.482
PCl5 Phosphorus pentachloride 2 A1' 370 261 -109 1.418
N2O3 Dinitrogen trioxide 9 A" 63 149 86 0.424
SF5Cl sulfur chloropentafluoride 5 B1 625 450 -175 1.389
SF5Cl sulfur chloropentafluoride 7 B2 505 308 -197 1.638
SF5Cl sulfur chloropentafluoride 11 E 397 242 -155 1.638
H3O+ hydronium cation 2 A1 954 758 -197 1.259
ZnH Zinc monohydride 1 Σ 1608 1147 -461 1.402
FO2 Dioxygen monofluoride 2 A' 579 405 -175 1.432
FO2 Dioxygen monofluoride 3 A' 376 217 -159 1.733
ClOO chloroperoxy radical 2 A' 414 290 -123 1.424
ClOO chloroperoxy radical 3 A' 201 132 -69 1.524
Cl3- trichloride anion 2 Σu 327 243 -84 1.348
H2OH2O water dimer 11 A" 108 159 51 0.679
H2OH2O water dimer 12 A" 88 63 -25 1.395
H2POH Phosphinous acid 9 A" 375 252 -123 1.489
ZnCH3 Zinc monomethyl 6 E 315 578 263 0.545
CH3BO Borane, methyloxo- 7 E 897 1400 503 0.641