National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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
CH3CCH propyne 10 E 328 210 -118 1.559
CH3CCH propyne 9 E 633 480 -153 1.320
HCN+ hydrogen cyanide cation 3 Π 760 1877 1117 0.405
C2H2 Acetylene 4 Πg 612 314 -298 1.951
CHONH2 formamide 12 A" 289 -199 -488 -1.448
CBr2F2 Methane, dibromodifluoro- 3 A1 140 320 180 0.438
CH3COOCH3 methyl acetate 27 A" 110 57 -53 1.937
C6H5CN phenyl cyanide 19 B1 688 538 -150 1.279
C6H4O2 parabenzoquinone 17 B2g 241 178 -63 1.353
C3H2N2 Malononitrile 6 A1 167 133 -34 1.256
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.781
CHCCH2CH3 1-Butyne 22 A" 630 487 -143 1.293
CH2NN diazomethane 6 B1 406 318 -88 1.278
C6H5F Fluorobenzene 18 B1 685 511 -174 1.341
NH2CN cyanamide 5 A' 408 675 267 0.604
C3H6O Oxetane 18 B1 90 -71 -161 -1.258
HCNO fulminic acid 5 Π 224 -287 -511 -0.780
C4H2 Diacetylene 7 Πg 482 98 -384 4.905
C4H2 Diacetylene 8 Πu 630 422 -208 1.492
HCCCl Chloroacetylene 5 Π 326 152 -174 2.141
COBr2 Carbonic dibromide 4 B1 757 487 -270 1.555
COBr2 Carbonic dibromide 6 B2 512 325 -187 1.575
GeO2 Germanium dioxide 3 Πu 196 143 -53 1.369
HCCCN Cyanoacetylene 6 Π 499 396 -103 1.260
C5H8O Methyl cyclopropyl ketone 34 A" 265 579 314 0.458
C5H8O Methyl cyclopropyl ketone 33 A" 601 1027 426 0.585
C5H8O Methyl cyclopropyl ketone 32 A" 822 1184 362 0.694
C5H8O Methyl cyclopropyl ketone 31 A" 865 1430 565 0.605
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3029 2001 0.339
C5H8O Methyl cyclopropyl ketone 13 A' 1096 360 -736 3.045
C5H8O Methyl cyclopropyl ketone 12 A' 1170 733 -437 1.595
C5H8O Methyl cyclopropyl ketone 11 A' 1201 902 -299 1.331
C5H8O Methyl cyclopropyl ketone 10 A' 1352 956 -396 1.414
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1053 -333 1.317
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1451 -1478 2.019
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1708 -1262 1.739
C2F2 difluoroacetylene 4 Πg 270 101 -169 2.661
NaOH sodium hydroxide 3 Π 300 149 -151 2.018
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.662
HCCF Fluoroacetylene 5 Π 367 283 -84 1.298
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.388
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 112 -59 1.526
CH3 Methyl radical 2 A2" 606 414 -192 1.464
BF3+ boron trifluoride cation 3 E' 1662 12106 10445 0.137
BF3+ boron trifluoride cation 4 E' 411 2272 1861 0.181
CuCl Copper monochloride 1 Σ 418 837 420 0.499
CH2OH Hydroxymethyl radical 8 A 482 714 232 0.675
CH2OH Hydroxymethyl radical 9 A 234 433 199 0.540
AsH3+ Arsine cation 2 A1 452 647 195 0.698
BrF5 bromine pentafluoride 6 B2 281 216 -65 1.303
ZnCN Zinc monocyanide 3 Π 212 61 -151 3.497
C2Cl2+ dichloroacetylene cation 5 Πu 233 163 -70 1.427
VO Vanadium monoxide 1 Σ 1011 1533 521 0.660
CaOH Calcium monohydroxide 2 Σ 353 610 257 0.578
CaOH Calcium monohydroxide 3 Π 609 374 -235 1.629
FCO+ Carbonyl fluoride cation 3 Π 650 513 -137 1.267
CuF Copper monofluoride 1 Σ 623 1197 574 0.520
CuH Copper monohydride 1 Σ 1941 3181 1240 0.610
C4 Carbon tetramer 4 Πg 323 198 -125 1.635
SF5Cl sulfur chloropentafluoride 5 B1 625 448 -177 1.394
ZnH2 Zinc hydride 3 Πu 633 474 -159 1.334
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.457
Li2O dilithium oxide 3 Πu 112 54 -57 2.060
Cl3- trichloride anion 2 Σu 327 257 -70 1.270
SiH- silicon monohydride anion 1 Σ 2175 1737 -438 1.252
Mg2 Magnesium diatomic 1 Σg 51 15 -36 3.323
ZnCH3 Zinc monomethyl 6 E 315 601 286 0.524
SF5Cl sulfur chloropentafluoride 7 B2 505 307 -198 1.646
SF5Cl sulfur chloropentafluoride 11 E 397 240 -157 1.653
CH3BO Borane, methyloxo- 7 E 897 1449 552 0.619
CHCl2 dichloromethyl radical 4 A' 190 298 108 0.638
H2POH Phosphinous acid 9 A" 375 249 -126 1.508