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 LSDA/aug-cc-pVTZ
Calculated values were scaled by 1.0111.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 293 93 0.683
C2H4+ Ethylene cation 4 Au 84 -905 -990 -0.093
CBr2F2 Methane, dibromodifluoro- 3 A1 140 345 205 0.406
CF2CCl2 difluorodichloroethylene 7 B1 1327 589 -738 2.253
CF2CCl2 difluorodichloroethylene 8 B1 989 318 -671 3.111
CF2CCl2 difluorodichloroethylene 11 B2 564 458 -106 1.231
CF2CCl2 difluorodichloroethylene 12 B2 323 178 -145 1.812
C3H6O 2-Propen-1-ol 24 A 188 119 -69 1.577
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 565 214 0.622
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 334 -875 3.619
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 418 -115 1.276
C3H6O Oxetane 12 A2 986 813 -173 1.213
C3H6O Oxetane 18 B1 90 -84 -174 -1.063
HCNO fulminic acid 5 Π 224 108 -117 2.084
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.292
C2H Ethynyl radical 3 Π 372 280 -92 1.328
CHCl2 dichloromethyl radical 4 A' 190 278 88 0.684
HClO4 perchloric acid 12 A" 191 156 -35 1.223
C3 carbon trimer 3 Πu 63 -91 -154 -0.699
SF5Cl sulfur chloropentafluoride 5 B1 625 470 -155 1.329
SF5Cl sulfur chloropentafluoride 7 B2 505 315 -190 1.604
SF5Cl sulfur chloropentafluoride 11 E 397 251 -146 1.581
H3O+ hydronium cation 2 A1 954 772 -183 1.237
C2H4O4 Formic acid dimer 2 Ag 2949 1996 -953 1.478
C2H4O4 Formic acid dimer 13 Au 1050 79 -971 13.252
C2H4O4 Formic acid dimer 18 Bu 2939 2196 -742 1.338
C2H4O4 Formic acid dimer 24 Bu 268 465 197 0.576
H2OH2O water dimer 6 A' 311 467 156 0.666
H2OH2O water dimer 7 A' 143 271 128 0.528
H2OH2O water dimer 8 A' 103 195 92 0.527
H2OH2O water dimer 10 A" 523 794 271 0.659
H2OH2O water dimer 11 A" 108 162 54 0.665
H2OH2O water dimer 12 A" 88 158 70 0.557
H2POH Phosphinous acid 9 A" 375 262 -114 1.434
Mg2 Magnesium diatomic 1 Σg 51 122 71 0.420
ClONO chlorine nitrite 5 A' 270 192 -78 1.407
CH3BO Borane, methyloxo- 7 E 897 1389 492 0.646