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 B3PW91/6-311G*
Calculated values were scaled by 0.9627.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.638
CH3CONH2 Acetamide 20 A 259 199 -60 1.299
CH3COOH Acetic acid 18 A" 93 67 -26 1.384
CH3OH Methyl alcohol 12 A" 200 344 144 0.582
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 312 98 0.686
C2H4+ Ethylene cation 4 Au 84 -435 -519 -0.193
CHONH2 formamide 12 A" 289 215 -74 1.342
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.433
C3F8 perfluoropropane 13 A2 276 214 -62 1.287
CH3COOCH3 methyl acetate 27 A" 110 29 -81 3.838
CF2CCl2 difluorodichloroethylene 7 B1 1327 590 -737 2.249
CF2CCl2 difluorodichloroethylene 8 B1 989 321 -668 3.078
CF2CCl2 difluorodichloroethylene 11 B2 564 443 -121 1.272
CF2CCl2 difluorodichloroethylene 12 B2 323 179 -144 1.808
C3H6O 2-Propen-1-ol 24 A 188 114 -75 1.656
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 154 -39 1.254
C5H8 Cyclopentene 18 A' 254 144 -110 1.768
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 534 183 0.657
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 337 -872 3.587
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 406 -127 1.312
C4H6O2 2,3-Butanedione 21 Bg 240 102 -138 2.348
C5H12 Propane, 2,2-dimethyl- 12 T1 203 308 105 0.658
C2H3NO3 Oxamic acid 3 A' 2600 3484 884 0.746
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.309
HCNO fulminic acid 5 Π 224 154 -70 1.458
C5H8 1,4-Pentadiene 16 A 137 289 152 0.473
CH3ONO Methyl nitrite 15 A" 186 110 -76 1.697
NaOH sodium hydroxide 3 Π 300 53 -247 5.645
ZnO zinc monoxide 1 Σ 720 574 -146 1.254
ZnS Zinc sulfide 1 Σ 459 354 -105 1.298
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.294
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.322
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.247
CH3 Methyl radical 2 A2" 606 451 -155 1.343
CH2OH Hydroxymethyl radical 9 A 234 440 206 0.531
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 1.311
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 146 -118 1.810
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.636
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.636
C4H6 Methylenecyclopropane 17 B1 360 278 -82 1.293
BrF5 bromine pentafluoride 6 B2 281 202 -79 1.390
CaF2 Calcium difluoride 2 A1 120 80 -40 1.508
ZnF Zinc monofluoride 1 Σ 620 458 -162 1.353
ZnCl Zinc monochloride 1 Σ 391 266 -125 1.469
PCl5 Phosphorus pentachloride 2 A1' 370 256 -114 1.447
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.439
SF5 Sulfur pentafluoride 9 E 387 308 -80 1.259
CaOH Calcium monohydroxide 2 Σ 353 638 285 0.554
CaOH Calcium monohydroxide 3 Π 609 375 -234 1.625
TiO2 Titanium dioxide 1 A1 959 369 -590 2.602
SiH- silicon monohydride anion 1 Σ 2175 1724 -451 1.261
SF5Cl sulfur chloropentafluoride 5 B1 625 443 -182 1.411
SF5Cl sulfur chloropentafluoride 7 B2 505 300 -205 1.681
SF5Cl sulfur chloropentafluoride 11 E 397 237 -160 1.673
H3O+ hydronium cation 2 A1 954 684 -270 1.395
ZnH Zinc monohydride 1 Σ 1608 1105 -502 1.454
C2H4O4 Formic acid dimer 13 Au 1050 74 -976 14.261
FO2 Dioxygen monofluoride 2 A' 579 432 -147 1.341
FO2 Dioxygen monofluoride 3 A' 376 154 -222 2.447
ClOO chloroperoxy radical 2 A' 414 301 -113 1.375
ClOO chloroperoxy radical 3 A' 201 130 -71 1.546
Cl3- trichloride anion 2 Σu 327 251 -76 1.302
H2POH Phosphinous acid 9 A" 375 257 -119 1.462
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.622
ZnCH3 Zinc monomethyl 6 E 315 600 285 0.525
ClONO chlorine nitrite 5 A' 270 194 -76 1.395
CH3BO Borane, methyloxo- 7 E 897 1419 522 0.632