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/6-311G**
Calculated values were scaled by 0.9668.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.633
CH3CONH2 Acetamide 20 A 259 190 -69 1.363
CH3OH Methyl alcohol 12 A" 200 319 119 0.626
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.294
C2H4+ Ethylene cation 4 Au 84 -472 -556 -0.178
CHONH2 formamide 12 A" 289 213 -76 1.354
CBr2F2 Methane, dibromodifluoro- 3 A1 140 315 175 0.444
C2F6 hexafluoroethane 4 A1u 68 52 -16 1.297
C3F8 perfluoropropane 13 A2 276 216 -60 1.277
CH3COOCH3 methyl acetate 27 A" 110 38 -72 2.867
CF2CCl2 difluorodichloroethylene 7 B1 1327 588 -739 2.258
CF2CCl2 difluorodichloroethylene 8 B1 989 316 -673 3.125
CF2CCl2 difluorodichloroethylene 11 B2 564 440 -124 1.282
CF2CCl2 difluorodichloroethylene 12 B2 323 180 -143 1.798
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.655
CH3OCHO methyl formate 18 A" 130 104 -26 1.251
C5H8 Cyclopentene 18 A' 254 135 -119 1.875
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 532 181 0.660
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 333 -876 3.634
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 402 -131 1.327
C6F6 hexafluorobenzene 8 B2g 243 176 -67 1.382
C6F6 hexafluorobenzene 20 E2u 175 130 -45 1.342
C4H6O2 2,3-Butanedione 21 Bg 240 97 -143 2.480
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.679
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.253
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.353
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
ZnO zinc monoxide 1 Σ 720 544 -176 1.323
ZnS Zinc sulfide 1 Σ 459 337 -122 1.360
SiF2+ Silicon difluoride cation 2 A1 350 269 -81 1.300
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.306
C2H Ethynyl radical 3 Π 372 293 -79 1.270
CH3OO methylperoxy radical 12 A" 170 134 -36 1.270
CH2OH Hydroxymethyl radical 9 A 234 424 190 0.552
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 148 -116 1.787
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.597
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.283
BrF5 bromine pentafluoride 6 B2 281 198 -83 1.420
CaF2 Calcium difluoride 2 A1 120 84 -36 1.422
ZnF Zinc monofluoride 1 Σ 620 436 -184 1.421
ZnCl Zinc monochloride 1 Σ 391 249 -142 1.571
PCl5 Phosphorus pentachloride 2 A1' 370 246 -124 1.504
S8 Octasulfur 3 B1 411 321 -90 1.281
N2O3 Dinitrogen trioxide 9 A" 63 145 82 0.436
SF5 Sulfur pentafluoride 9 E 387 300 -87 1.290
C3 carbon trimer 3 Πu 63 104 41 0.609
CaOH Calcium monohydroxide 2 Σ 353 633 280 0.558
CaOH Calcium monohydroxide 3 Π 609 353 -256 1.725
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
SF5Cl sulfur chloropentafluoride 5 B1 625 437 -188 1.432
SF5Cl sulfur chloropentafluoride 7 B2 505 296 -209 1.708
SF5Cl sulfur chloropentafluoride 11 E 397 232 -165 1.709
H3O+ hydronium cation 2 A1 954 754 -200 1.265
ZnH Zinc monohydride 1 Σ 1608 1121 -487 1.435
C2H4O4 Formic acid dimer 13 Au 1050 74 -976 14.167
ClOO chloroperoxy radical 2 A' 414 280 -133 1.476
ClOO chloroperoxy radical 3 A' 201 129 -73 1.563
Cl3- trichloride anion 2 Σu 327 246 -81 1.330
H2OH2O water dimer 11 A" 108 170 62 0.634
H2OH2O water dimer 12 A" 88 -19 -107 -4.578
H2POH Phosphinous acid 9 A" 375 244 -131 1.535
ZnCH3 Zinc monomethyl 3 A1 445 350 -95 1.272
ZnCH3 Zinc monomethyl 6 E 315 579 264 0.544
ClONO chlorine nitrite 4 A' 406 318 -88 1.275
ClONO chlorine nitrite 5 A' 270 189 -81 1.431
CH3BO Borane, methyloxo- 7 E 897 1413 516 0.635
ZnCH2 Zinc methylene 3 A1 514 409 -105 1.257