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 B3PW91/6-31G**
Calculated values were scaled by 0.9584.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.642
CH3CONH2 Acetamide 20 A 259 151 -108 1.715
CH3COOH Acetic acid 18 A" 93 73 -20 1.282
CH3OH Methyl alcohol 12 A" 200 323 123 0.619
CH3COCH3 Acetone 12 A2 77 20 -57 3.857
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.256
C2H4+ Ethylene cation 4 Au 84 -451 -535 -0.187
CHONH2 formamide 12 A" 289 196 -93 1.473
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.282
CBr2F2 Methane, dibromodifluoro- 3 A1 140 320 180 0.437
C2F6 hexafluoroethane 4 A1u 68 48 -20 1.405
C3F8 perfluoropropane 13 A2 276 208 -68 1.326
CH3COOCH3 methyl acetate 27 A" 110 43 -67 2.558
CF2CCl2 difluorodichloroethylene 7 B1 1327 573 -754 2.315
CF2CCl2 difluorodichloroethylene 8 B1 989 318 -671 3.114
CF2CCl2 difluorodichloroethylene 11 B2 564 441 -123 1.278
CF2CCl2 difluorodichloroethylene 12 B2 323 178 -145 1.812
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.689
C5H8 Cyclopentene 18 A' 254 137 -117 1.849
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 511 160 0.687
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 337 -872 3.591
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 401 -132 1.329
C4H6O2 2,3-Butanedione 21 Bg 240 95 -145 2.515
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.671
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.372
C3H6O Oxetane 18 B1 90 50 -40 1.786
C3O2 Carbon suboxide 7 Πu 61 117 56 0.520
C5H8 1,4-Pentadiene 16 A 137 284 147 0.482
CH3ONO Methyl nitrite 15 A" 186 124 -62 1.505
C2F2 difluoroacetylene 4 Πg 270 208 -62 1.296
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 206 62 0.699
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
CH3OO methylperoxy radical 12 A" 170 130 -40 1.305
CH3 Methyl radical 2 A2" 606 448 -159 1.355
CH2OH Hydroxymethyl radical 9 A 234 418 184 0.560
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.314
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.797
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.622
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.276
HClO4 perchloric acid 12 A" 191 143 -48 1.331
FNO3 Fluorine nitrate 7 A' 303 462 159 0.656
BrF5 bromine pentafluoride 6 B2 281 207 -74 1.359
ZnCN Zinc monocyanide 3 Π 212 56 -156 3.808
PCl5 Phosphorus pentachloride 2 A1' 370 266 -104 1.391
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.451
C3 carbon trimer 3 Πu 63 145 81 0.438
CaOH Calcium monohydroxide 2 Σ 353 600 247 0.588
CaOH Calcium monohydroxide 3 Π 609 338 -271 1.799
Cu2 Copper dimer 1 Σg 265 388 123 0.683
TiO2 Titanium dioxide 1 A1 959 341 -618 2.810
SF5Cl sulfur chloropentafluoride 5 B1 625 444 -181 1.407
SF5Cl sulfur chloropentafluoride 7 B2 505 300 -205 1.684
SF5Cl sulfur chloropentafluoride 11 E 397 236 -161 1.684
H3O+ hydronium cation 2 A1 954 756 -198 1.262
ZnH2 Zinc hydride 3 Πu 633 479 -154 1.321
C2H4O4 Formic acid dimer 13 Au 1050 75 -975 13.975
ClOO chloroperoxy radical 2 A' 414 325 -88 1.272
ClOO chloroperoxy radical 3 A' 201 116 -85 1.729
H2OH2O water dimer 7 A' 143 209 66 0.685
H2OH2O water dimer 8 A' 103 153 50 0.674
H2OH2O water dimer 11 A" 108 171 63 0.631
H2POH Phosphinous acid 9 A" 375 251 -124 1.496
Mg2 Magnesium diatomic 1 Σg 51 84 32 0.612
ZnCH3 Zinc monomethyl 6 E 315 598 283 0.527
CH3BO Borane, methyloxo- 7 E 897 1404 507 0.639