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 B3LYP/CEP-31G*
Calculated values were scaled by 0.9657.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.646
CH3CONH2 Acetamide 20 A 259 193 -66 1.342
CH3COOH Acetic acid 18 A" 93 71 -22 1.316
CH3OH Methyl alcohol 12 A" 200 319 119 0.627
CH3COCH3 Acetone 12 A2 77 15 -62 5.206
C2H6O2S Dimethyl sulfone 20 B1 262 193 -69 1.356
C2H4+ Ethylene cation 4 Au 84 -323 -407 -0.261
CHONH2 formamide 12 A" 289 -140 -429 -2.055
CH3NO2 Methane, nitro- 11 A" 1583 3073 1490 0.515
C3F8 perfluoropropane 13 A2 276 211 -65 1.306
CH3COOCH3 methyl acetate 27 A" 110 43 -67 2.584
CF2CCl2 difluorodichloroethylene 7 B1 1327 508 -819 2.612
CF2CCl2 difluorodichloroethylene 8 B1 989 299 -690 3.309
CF2CCl2 difluorodichloroethylene 11 B2 564 427 -137 1.321
CF2CCl2 difluorodichloroethylene 12 B2 323 172 -151 1.878
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.748
C5H12 Pentane 23 A2 131 105 -26 1.251
C5H8 Cyclopentene 18 A' 254 178 -76 1.428
C5H8 Spiropentane 8 A2 919 712 -207 1.291
C2H3N3 1H-1,2,4-Triazole 18 A" 640 515 -125 1.243
C2H4O3 trioxolane124 21 B 193 153 -40 1.261
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 319 -890 3.794
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 392 -141 1.361
C6F6 hexafluorobenzene 7 B2g 715 556 -159 1.285
C6F6 hexafluorobenzene 8 B2g 243 171 -72 1.419
C6F6 hexafluorobenzene 20 E2u 175 127 -48 1.373
NH2CN cyanamide 5 A' 408 625 217 0.653
C4H6O2 2,3-Butanedione 9 Ag 614 493 -121 1.245
C4H6O2 2,3-Butanedione 21 Bg 240 108 -132 2.223
C6H4 Benzyne 24 B2 472 292 -180 1.617
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.680
C2H3NO3 Oxamic acid 3 A' 2600 3465 865 0.750
C2H3NO3 Oxamic acid 15 A' 328 251 -77 1.307
C2H3NO3 Oxamic acid 16 A" 984 783 -201 1.256
C2H3NO3 Oxamic acid 17 A" 815 637 -178 1.280
C2H3NO3 Oxamic acid 18 A" 745 595 -150 1.251
C2H3NO3 Oxamic acid 20 A" 315 240 -75 1.314
C2H3NO3 Oxamic acid 21 A" 162 51 -111 3.167
CH3CCCH3 2-Butyne 16 E" 371 263 -108 1.412
C3O2 Carbon suboxide 7 Πu 61 182 121 0.335
HCNO fulminic acid 5 Π 224 110 -114 2.043
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 182 -45 1.247
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.268
NaOH sodium hydroxide 3 Π 300 239 -61 1.253
SiF2+ Silicon difluoride cation 2 A1 350 268 -82 1.306
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.684
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 339 -117 1.344
C2H Ethynyl radical 3 Π 372 1500 1129 0.248
C2H+ Ethynyl cation 3 Π 550 1038 488 0.529
CH3OO methylperoxy radical 12 A" 170 132 -38 1.284
CH3 Methyl radical 2 A2" 606 473 -134 1.283
CH2OH Hydroxymethyl radical 9 A 234 411 177 0.569
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 858 -278 1.324
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 166 -98 1.594
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 110 -248 3.269
HCCF Fluoroacetylene 5 Π 367 292 -75 1.255
H2CCCCH2 Butatriene 16 B3g 330 140 -190 2.350
CHCl2 dichloromethyl radical 4 A' 190 283 93 0.672
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.299
C2Cl2 dichloroacetylene 4 Πg 333 242 -91 1.377
ClFO3 Perchloryl fluoride 6 E 405 324 -81 1.252
PCl5 Phosphorus pentachloride 2 A1' 370 262 -108 1.412
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.283
N2O3 Dinitrogen trioxide 9 A" 63 126 63 0.500
SF5 Sulfur pentafluoride 9 E 387 306 -81 1.265
C3 carbon trimer 3 Πu 63 291 228 0.218
C4 Carbon tetramer 4 Πg 323 473 150 0.683
SiH- silicon monohydride anion 1 Σ 2175 1725 -450 1.261
SF5Cl sulfur chloropentafluoride 5 B1 625 439 -186 1.424
SF5Cl sulfur chloropentafluoride 7 B2 505 297 -208 1.698
SF5Cl sulfur chloropentafluoride 11 E 397 234 -163 1.698
C2H4O4 Formic acid dimer 13 Au 1050 76 -974 13.861
ClOO chloroperoxy radical 2 A' 414 259 -155 1.598
ClOO chloroperoxy radical 3 A' 201 102 -99 1.973
H2OH2O water dimer 8 A' 103 158 55 0.654
H2OH2O water dimer 12 A" 88 140 52 0.628
H2POH Phosphinous acid 9 A" 375 251 -124 1.493
CH3BO Borane, methyloxo- 7 E 897 1421 524 0.631