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 CCD/6-311G*
Calculated values were scaled by 0.9551.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 345 145 0.580
C2H2 Acetylene 4 Πg 612 434 -178 1.410
HCN+ hydrogen cyanide cation 1 Σ 3050 3457 407 0.882
HCN+ hydrogen cyanide cation 2 Σ 1800 2672 872 0.674
CHONH2 formamide 12 A" 289 -259 -547 -1.117
CBr2F2 Methane, dibromodifluoro- 3 A1 140 334 194 0.419
CH3COOCH3 methyl acetate 27 A" 110 64 -46 1.715
C9H8 Indene 40 A" 690 533 -157 1.295
C6H4O2 parabenzoquinone 17 B2g 241 180 -61 1.337
C6H4O2 parabenzoquinone 30 B3u 109 84 -25 1.296
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.751
C6H5Cl chlorobenzene 18 B1 685 481 -203 1.423
C5H8 Cyclopentene 18 A' 254 163 -91 1.556
CH2NN diazomethane 6 B1 406 290 -116 1.400
NH2CN cyanamide 5 A' 408 686 278 0.595
C3H6O Oxetane 18 B1 90 48 -42 1.888
C4H6O2 2,3-Butanedione 21 Bg 240 124 -116 1.936
C4H2 Diacetylene 7 Πg 482 -277 -759 -1.743
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
C6H8 1,4-Cyclohexadiene 19 B1u 108 85 -23 1.277
COBr2 Carbonic dibromide 6 B2 512 349 -163 1.469
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.502
HCCCl Chloroacetylene 5 Π 326 229 -97 1.426
CO+ carbon monoxide cation 1 Σ 2214 2616 402 0.846
C5H8O Methyl cyclopropyl ketone 34 A" 265 586 321 0.453
C5H8O Methyl cyclopropyl ketone 33 A" 601 1029 428 0.584
C5H8O Methyl cyclopropyl ketone 32 A" 822 1178 356 0.698
C5H8O Methyl cyclopropyl ketone 31 A" 865 1421 556 0.609
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3014 1986 0.341
C5H8O Methyl cyclopropyl ketone 13 A' 1096 361 -735 3.033
C5H8O Methyl cyclopropyl ketone 12 A' 1170 733 -437 1.597
C5H8O Methyl cyclopropyl ketone 11 A' 1201 903 -298 1.330
C5H8O Methyl cyclopropyl ketone 10 A' 1352 954 -398 1.417
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1044 -342 1.327
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1433 -1496 2.043
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1769 -1201 1.679
LiOH lithium hydroxide 3 Π 257 394 137 0.651
NaOH sodium hydroxide 3 Π 300 229 -71 1.309
ZnS Zinc sulfide 1 Σ 459 351 -108 1.307
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
CN Cyano radical 1 Σ 2069 2536 467 0.816
CH3 Methyl radical 2 A2" 606 432 -175 1.405
CH2OH Hydroxymethyl radical 9 A 234 442 208 0.530
C2H Ethynyl radical 3 Π 372 727 356 0.511
C2H Ethynyl radical 2 Σ 1841 2249 408 0.819
BF3+ boron trifluoride cation 3 E' 1662 2081 420 0.798
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 103 -68 1.668
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 332 -124 1.375
ZnCl Zinc monochloride 1 Σ 391 298 -92 1.309
VO Vanadium monoxide 1 Σ 1011 1630 618 0.621
Li2O dilithium oxide 3 Πu 112 83 -29 1.350
C2Cl2 dichloroacetylene 4 Πg 333 180 -153 1.854
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.294
CaOH Calcium monohydroxide 2 Σ 353 630 277 0.561
CaOH Calcium monohydroxide 3 Π 609 369 -240 1.649
CaF2 Calcium difluoride 2 A1 120 51 -69 2.338
CHCl2 dichloromethyl radical 4 A' 190 304 114 0.626
SiH- silicon monohydride anion 1 Σ 2175 1686 -489 1.290
ZnH Zinc monohydride 1 Σ 1608 1108 -499 1.450
PO Phosphorus monoxide 1 Σ 1233 2488 1254 0.496
PN+ phosphorus nitride cation 1 Σ 1200 2283 1083 0.526
AsH3+ Arsine cation 2 A1 452 651 199 0.695
Cl3- trichloride anion 2 Σu 327 183 -144 1.788
SF5Cl sulfur chloropentafluoride 5 B1 625 471 -154 1.328
SF5Cl sulfur chloropentafluoride 7 B2 505 320 -185 1.577
SF5Cl sulfur chloropentafluoride 11 E 397 250 -147 1.587
Mg2 Magnesium diatomic 1 Σg 51 15 -36 3.488
ZnCH3 Zinc monomethyl 6 E 315 615 300 0.512
ClONO chlorine nitrite 4 A' 406 585 179 0.693
ONONO Nitrosyl nitrite 9 B2 380 578 198 0.657
H2OH2O water dimer 11 A" 108 161 53 0.670
NO Nitric oxide 1 Σ 1904 2817 913 0.676
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.457
C3 carbon trimer 3 Πu 63 104 40 0.613
CH3BO Borane, methyloxo- 7 E 897 1433 536 0.626
H2POH Phosphinous acid 9 A" 375 263 -112 1.425