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 QCISD(T)/6-31G*
Calculated values were scaled by 0.9593.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 334 134 0.598
C2H4+ Ethylene cation 4 Au 84 -302 -386 -0.279
C2H2 Acetylene 4 Πg 612 314 -298 1.951
HCN+ hydrogen cyanide cation 3 Π 760 1877 1117 0.405
CH3CCH propyne 9 E 633 480 -153 1.320
CH3CCH propyne 10 E 328 210 -118 1.559
CHONH2 formamide 12 A" 289 -199 -488 -1.448
CH3COOCH3 methyl acetate 27 A" 110 57 -53 1.937
C10H8 naphthalene 27 B2g 770 419 -351 1.837
C10H8 naphthalene 28 B2g 461 294 -167 1.570
C6H5CN phenyl cyanide 19 B1 688 538 -150 1.279
C6H4O2 parabenzoquinone 17 B2g 241 178 -63 1.353
CHCCH2CH3 1-Butyne 22 A" 630 487 -143 1.293
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.781
C3H2N2 Malononitrile 6 A1 167 133 -34 1.256
CH2NN diazomethane 6 B1 406 318 -88 1.278
NH2CN cyanamide 5 A' 408 675 267 0.604
C4H2 Diacetylene 7 Πg 482 98 -384 4.905
C4H2 Diacetylene 8 Πu 630 422 -208 1.492
F2CCCF2 tetrafluoroallene 5 B2 2052 693 -1359 2.962
F2CCCF2 tetrafluoroallene 6 B2 1030 542 -488 1.900
F2CCCF2 tetrafluoroallene 7 B2 581 370 -211 1.572
F2CCCF2 tetrafluoroallene 11 E 90 65 -25 1.393
C6H5F Fluorobenzene 18 B1 685 511 -174 1.341
C3H6O Oxetane 18 B1 90 -71 -161 -1.258
HCNO fulminic acid 5 Π 224 -287 -511 -0.780
HCCCl Chloroacetylene 5 Π 326 152 -174 2.141
C6H6 Benzvalene 10 A1 996 746 -250 1.335
C2F2 difluoroacetylene 4 Πg 270 101 -169 2.661
H2CS- thioformaldehyde anion 4 B1 450 -174 -624 -2.588
HCCCN Cyanoacetylene 6 Π 499 396 -103 1.260
GeO2 Germanium dioxide 3 Πu 196 143 -53 1.369
NaOH sodium hydroxide 3 Π 300 149 -151 2.018
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.662
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.388
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 112 -59 1.526
FCO+ Carbonyl fluoride cation 3 Π 650 513 -137 1.267
CH3 Methyl radical 2 A2" 606 414 -192 1.464
CH2OH Hydroxymethyl radical 8 A 482 714 232 0.675
CH2OH Hydroxymethyl radical 9 A 234 433 199 0.540
HCCN cyanomethylene 5 Π 129 -507 -635 -0.254
HCCF Fluoroacetylene 5 Π 367 283 -84 1.298
CHCl2 dichloromethyl radical 4 A' 190 298 108 0.638
CuCl Copper monochloride 1 Σ 418 837 420 0.499
OClO- Chlorine dioxide anion 2 A1 418 313 -105 1.337
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.457
VO Vanadium monoxide 1 Σ 1011 1533 521 0.660
Li2O dilithium oxide 3 Πu 112 54 -57 2.058
C4 Carbon tetramer 4 Πg 323 198 -125 1.635
CuF Copper monofluoride 1 Σ 623 1197 574 0.520
CuH Copper monohydride 1 Σ 1941 3181 1240 0.610
SiH- silicon monohydride anion 1 Σ 2175 1737 -438 1.252
ZnH2 Zinc hydride 3 Πu 633 474 -159 1.334
Cl3- trichloride anion 2 Σu 327 257 -70 1.270
CaS Calcium sulfide 1 Σ 462 365 -97 1.266
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.637
OPCl Phosphorus oxychloride 3 A' 492 292 -200 1.685
H2POH Phosphinous acid 9 A" 375 249 -126 1.508
Mg2 Magnesium diatomic 1 Σg 51 15 -36 3.323
ZnCH3 Zinc monomethyl 6 E 315 601 286 0.524
ZnCN Zinc monocyanide 3 Π 212 59 -153 3.611