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 CCD/cc-pVDZ
Calculated values were scaled by 0.9567.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 331 131 0.604
C2H4+ Ethylene cation 4 Au 84 171 87 0.492
CHONH2 formamide 12 A" 289 -259 -547 -1.116
CBr2F2 Methane, dibromodifluoro- 3 A1 140 332 192 0.422
C3F8 perfluoropropane 13 A2 276 217 -59 1.272
CF2CCl2 difluorodichloroethylene 7 B1 1327 590 -737 2.247
CF2CCl2 difluorodichloroethylene 8 B1 989 318 -671 3.114
CF2CCl2 difluorodichloroethylene 11 B2 564 447 -117 1.261
CF2CCl2 difluorodichloroethylene 12 B2 323 179 -144 1.800
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.761
C5H8 Cyclopentene 18 A' 254 172 -82 1.479
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 540 189 0.650
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 343 -866 3.521
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 404 -129 1.321
CH2NN diazomethane 6 B1 406 290 -116 1.402
NH2CN cyanamide 5 A' 408 730 322 0.559
C4H6O2 2,3-Butanedione 21 Bg 240 126 -114 1.910
C3H6O Oxetane 18 B1 90 42 -47 2.121
HCNO fulminic acid 5 Π 224 -21 -246 -10.435
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.266
SiF2+ Silicon difluoride cation 2 A1 350 273 -77 1.282
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.350
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 117 -54 1.466
CN Cyano radical 1 Σ 2069 2529 460 0.818
C2H Ethynyl radical 3 Π 372 728 357 0.510
CH3 Methyl radical 2 A2" 606 382 -225 1.588
CH2OH Hydroxymethyl radical 9 A 234 427 193 0.548
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.646
FOOF Perfluoroperoxide 1 A 1210 952 -258 1.271
O3 Ozone 3 B2 1042 1650 608 0.632
NO Nitric oxide 1 Σ 1904 2917 1013 0.653
NO2 Nitrogen dioxide 1 A1 1318 3201 1883 0.412
NO2 Nitrogen dioxide 2 A1 750 -936 -1686 -0.802
NO2 Nitrogen dioxide 3 B2 1618 8595 6977 0.188
N2O3 Dinitrogen trioxide 9 A" 63 146 83 0.432
VO Vanadium monoxide 1 Σ 1011 1886 874 0.536
C3 carbon trimer 3 Πu 63 128 65 0.496
SiP Silicon monophosphide 1 Σ 616 917 302 0.671
SF5Cl sulfur chloropentafluoride 5 B1 625 457 -168 1.367
SF5Cl sulfur chloropentafluoride 7 B2 505 321 -184 1.572
SF5Cl sulfur chloropentafluoride 11 E 397 253 -144 1.568
PO Phosphorus monoxide 1 Σ 1233 5154 3921 0.239
PN+ phosphorus nitride cation 1 Σ 1200 1966 766 0.610
Cl3- trichloride anion 2 Σu 327 242 -85 1.349
H2POH Phosphinous acid 9 A" 375 233 -142 1.611
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.594
CH3BO Borane, methyloxo- 7 E 897 1400 503 0.641