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 MP2=FULL/6-31G(2df,p)
Calculated values were scaled by 0.9423.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 228 83 0.635
CH3CONH2 Acetamide 20 A 259 185 -74 1.400
CH3OH Methyl alcohol 12 A" 200 319 119 0.627
C2H2 Acetylene 4 Πg 612 477 -135 1.284
HCN+ hydrogen cyanide cation 1 Σ 3050 3531 481 0.864
HCN+ hydrogen cyanide cation 2 Σ 1800 2704 904 0.666
CHONH2 formamide 12 A" 289 98 -191 2.955
CBr2F2 Methane, dibromodifluoro- 9 B2 235 337 102 0.698
C3F8 perfluoropropane 13 A2 276 214 -62 1.292
CBr2F2 Methane, dibromodifluoro- 3 A1 140 346 206 0.404
C3H6O 2-Propen-1-ol 24 A 188 108 -81 1.749
CH2NN diazomethane 6 B1 406 131 -275 3.093
NH2CN cyanamide 5 A' 408 634 226 0.644
C3H6O Oxetane 18 B1 90 -77 -166 -1.173
C4H6O2 2,3-Butanedione 21 Bg 240 127 -113 1.896
COBr2 Carbonic dibromide 4 B1 757 526 -231 1.440
COBr2 Carbonic dibromide 6 B2 512 348 -164 1.469
CO+ carbon monoxide cation 1 Σ 2214 2692 478 0.822
C2F2 difluoroacetylene 4 Πg 270 453 183 0.596
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1685 -1285 1.763
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1413 -1516 2.072
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1007 -379 1.377
C5H8O Methyl cyclopropyl ketone 10 A' 1352 938 -414 1.441
C5H8O Methyl cyclopropyl ketone 11 A' 1201 902 -299 1.331
C5H8O Methyl cyclopropyl ketone 12 A' 1170 728 -442 1.607
C5H8O Methyl cyclopropyl ketone 13 A' 1096 354 -742 3.092
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3033 2005 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1384 519 0.625
C5H8O Methyl cyclopropyl ketone 33 A" 601 1003 402 0.599
C5H8O Methyl cyclopropyl ketone 34 A" 265 580 315 0.457
SiF2+ Silicon difluoride cation 2 A1 350 269 -81 1.300
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.681
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
CN Cyano radical 1 Σ 2069 2728 660 0.758
C2H+ Ethynyl cation 3 Π 550 810 260 0.679
CH3 Methyl radical 2 A2" 606 372 -234 1.629
CH2OH Hydroxymethyl radical 8 A 482 693 211 0.696
CH2OH Hydroxymethyl radical 9 A 234 431 197 0.543
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C2H Ethynyl radical 3 Π 372 823 452 0.451
C2H Ethynyl radical 2 Σ 1841 2388 547 0.771
CH2CHO Vinyloxy radical 10 A" 703 1028 325 0.684
O2+ diatomic oxygen cation 1 Σg 1906 1422 -484 1.340
GaF3 Gallium trifluoride 4 E' 192 93 -99 2.062
D2O Deuterium oxide 1 A1 2671 3666 995 0.729
D2O Deuterium oxide 2 A1 1178 1600 422 0.736
D2O Deuterium oxide 3 B2 2788 3785 997 0.737
CaF2 Calcium difluoride 2 A1 120 84 -36 1.428
O3 Ozone 3 B2 1042 2076 1034 0.502
NO Nitric oxide 1 Σ 1904 3195 1291 0.596
NO2 Nitrogen dioxide 3 B2 1618 4523 2905 0.358
N2O3 Dinitrogen trioxide 9 A" 63 169 106 0.372
VO Vanadium monoxide 1 Σ 1011 1915 903 0.528
C3 carbon trimer 3 Πu 63 218 154 0.291
SiP Silicon monophosphide 1 Σ 616 1011 396 0.609
CaOH Calcium monohydroxide 2 Σ 353 616 263 0.573
CaOH Calcium monohydroxide 3 Π 609 372 -237 1.636
Cu2 Copper dimer 1 Σg 265 417 153 0.634
PS phosphorus sulfide 1 Σ 739 1063 324 0.695
DS Mercapto-d 1 Σ 1886 2628 743 0.717
SF5Cl sulfur chloropentafluoride 11 E 397 257 -140 1.543
SF5Cl sulfur chloropentafluoride 7 B2 505 325 -180 1.556
SF5Cl sulfur chloropentafluoride 5 B1 625 477 -148 1.311
PN+ phosphorus nitride cation 1 Σ 1200 1607 407 0.747
NCO isocyanato radical 1 Σ 1921 2341 420 0.821
H2OH2O water dimer 12 A" 88 48 -40 1.839
H2POH Phosphinous acid 9 A" 375 264 -111 1.419
ZnCH3 Zinc monomethyl 6 E 315 598 283 0.527
ONONO Nitrosyl nitrite 9 B2 380 298 -82 1.274
CH3BO Borane, methyloxo- 7 E 897 1412 515 0.635