National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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/6-31+G**
Calculated values were scaled by 0.9423.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 305 105 0.657
C2H4+ Ethylene cation 4 Au 84 148 63 0.570
C2H2 Acetylene 4 Πg 612 471 -141 1.298
HCN+ hydrogen cyanide cation 1 Σ 3050 3496 446 0.872
HCN+ hydrogen cyanide cation 2 Σ 1800 2708 908 0.665
CHONH2 formamide 12 A" 289 -166 -455 -1.734
C3F8 perfluoropropane 13 A2 276 217 -59 1.274
CH3COOCH3 methyl acetate 27 A" 110 57 -53 1.942
C9H8 Indene 40 A" 690 468 -223 1.476
C9H8 Indene 41 A" 549 413 -136 1.329
C6H4O2 parabenzoquinone 16 B2g 794 571 -223 1.391
C6H4O2 parabenzoquinone 17 B2g 241 94 -147 2.569
C6H4O2 parabenzoquinone 30 B3u 109 75 -33 1.446
C3H6O 2-Propen-1-ol 24 A 188 104 -84 1.801
C5H8 Cyclopentene 18 A' 254 163 -91 1.558
C4H6O2 2,3-Butanedione 21 Bg 240 111 -129 2.158
C6H5F Fluorobenzene 18 B1 685 479 -206 1.429
NH2CN cyanamide 5 A' 408 633 225 0.645
C3H6O Oxetane 18 B1 90 -73 -163 -1.227
C6H4F2 1,4-difluorobenzene 16 B2g 692 460 -232 1.503
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
HCCBr bromoacetylene 5 Π 295 427 132 0.691
HCCCl Chloroacetylene 5 Π 326 229 -97 1.423
C6H8 1,4-Cyclohexadiene 19 B1u 108 75 -33 1.450
C6H8 1,4-Cyclohexadiene 23 B2g 403 291 -112 1.383
C6H6 Benzvalene 10 A1 996 746 -250 1.335
H2CS- thioformaldehyde anion 4 B1 450 266 -184 1.695
CaO Calcium monoxide 1 Σ 732 559 -173 1.309
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 319 -137 1.428
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 92 -79 1.867
CN Cyano radical 1 Σ 2069 2503 434 0.826
C2H Ethynyl radical 3 Π 372 708 337 0.524
CH3 Methyl radical 2 A2" 606 454 -152 1.335
C6H6 Trimethylenecycopropane 20 E" 340 253 -87 1.342
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.639
C6H6 Trimethylenecycopropane 10 A2" 212 160 -52 1.324
FOOF Perfluoroperoxide 1 A 1210 949 -261 1.275
HCCN cyanomethylene 5 Π 129 -501 -630 -0.257
CH2OH Hydroxymethyl radical 9 A 234 412 178 0.568
O3 Ozone 3 B2 1042 1644 602 0.634
NO Nitric oxide 1 Σ 1904 3050 1146 0.624
NO2 Nitrogen dioxide 1 A1 1318 2280 962 0.578
NO2 Nitrogen dioxide 2 A1 750 -315 -1065 -2.380
NO2 Nitrogen dioxide 3 B2 1618 8152 6534 0.198
N2O3 Dinitrogen trioxide 9 A" 63 122 59 0.517
VO Vanadium monoxide 1 Σ 1011 1883 871 0.537
FO Oxygen monofluoride 1 Σ 1053 2383 1330 0.442
C3 carbon trimer 3 Πu 63 -83 -146 -0.767
PS phosphorus sulfide 1 Σ 739 1107 367 0.668
PO Phosphorus monoxide 1 Σ 1233 2251 1017 0.548
Li2O dilithium oxide 3 Πu 112 84 -28 1.330
PN+ phosphorus nitride cation 1 Σ 1200 2110 910 0.569
Cl3- trichloride anion 2 Σu 327 185 -142 1.766
CaS Calcium sulfide 1 Σ 462 350 -112 1.321
OPCl Phosphorus oxychloride 2 A' 308 485 177 0.635
OPCl Phosphorus oxychloride 3 A' 492 300 -192 1.640
Mg2 Magnesium diatomic 1 Σg 51 15 -36 3.398
ZnCH3 Zinc monomethyl 6 E 315 599 284 0.526
F3- trifluoride anion 2 Σu 550 169 -381 3.255
H2OH2O water dimer 12 A" 88 131 43 0.671
H2OH2O water dimer 11 A" 108 160 52 0.675
H2OH2O water dimer 8 A' 103 154 51 0.671
H2POH Phosphinous acid 9 A" 375 258 -117 1.454