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 CISD/6-311G*
Calculated values were scaled by 0.9253.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 335 135 0.598
HCN+ hydrogen cyanide cation 2 Σ 1800 2342 542 0.769
CHONH2 formamide 12 A" 289 -181 -470 -1.592
CBr2F2 Methane, dibromodifluoro- 3 A1 140 336 196 0.417
CH3COOCH3 methyl acetate 27 A" 110 66 -44 1.662
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.723
C4H6O2 2,3-Butanedione 21 Bg 240 121 -119 1.987
C4H2 Diacetylene 7 Πg 482 267 -215 1.806
C2H3NO3 Oxamic acid 2 A' 3229 3630 401 0.889
C2H3NO3 Oxamic acid 3 A' 2600 3505 905 0.742
C2H3NO3 Oxamic acid 21 A" 162 46 -116 3.535
C3H6O Oxetane 18 B1 90 59 -30 1.510
HCNO fulminic acid 5 Π 224 327 103 0.686
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
COBr2 Carbonic dibromide 4 B1 757 507 -250 1.492
COBr2 Carbonic dibromide 6 B2 512 349 -163 1.467
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1769 -1201 1.679
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1434 -1495 2.042
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1048 -338 1.322
C5H8O Methyl cyclopropyl ketone 10 A' 1352 954 -398 1.417
C5H8O Methyl cyclopropyl ketone 11 A' 1201 902 -299 1.332
C5H8O Methyl cyclopropyl ketone 12 A' 1170 732 -438 1.599
C5H8O Methyl cyclopropyl ketone 13 A' 1096 360 -736 3.046
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3009 1981 0.342
C5H8O Methyl cyclopropyl ketone 31 A" 865 1424 559 0.608
C5H8O Methyl cyclopropyl ketone 32 A" 822 1182 360 0.696
C5H8O Methyl cyclopropyl ketone 33 A" 601 1035 434 0.580
C5H8O Methyl cyclopropyl ketone 34 A" 265 589 324 0.450
ZnS Zinc sulfide 1 Σ 459 339 -120 1.353
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.334
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 110 -61 1.560
C2H Ethynyl radical 3 Π 372 611 239 0.609
CH3 Methyl radical 2 A2" 606 408 -199 1.488
CH2OH Hydroxymethyl radical 9 A 234 431 197 0.542
FOOF Perfluoroperoxide 5 B 614 904 290 0.680
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.640
VO Vanadium monoxide 1 Σ 1011 1458 447 0.693
ZnCl Zinc monochloride 1 Σ 391 291 -99 1.341
TiO2 Titanium dioxide 1 A1 959 362 -597 2.647
NO Nitric oxide 1 Σ 1904 2412 508 0.789
ZnH Zinc monohydride 1 Σ 1608 1059 -549 1.519
PS phosphorus sulfide 1 Σ 739 1273 534 0.580
SiH- silicon monohydride anion 1 Σ 2175 1632 -543 1.332
PN+ phosphorus nitride cation 1 Σ 1200 2903 1703 0.413
SF5Cl sulfur chloropentafluoride 5 B1 625 481 -144 1.301
SF5Cl sulfur chloropentafluoride 7 B2 505 328 -177 1.538
SF5Cl sulfur chloropentafluoride 11 E 397 257 -140 1.545
Li2O dilithium oxide 3 Πu 112 83 -29 1.345
C3 carbon trimer 3 Πu 63 112 49 0.564
Cl3- trichloride anion 2 Σu 327 148 -179 2.214
H2OH2O water dimer 11 A" 108 158 50 0.685
Mg2 Magnesium diatomic 1 Σg 51 16 -35 3.223
ClONO chlorine nitrite 4 A' 406 626 220 0.648
ONONO Nitrosyl nitrite 9 B2 380 637 257 0.596
H2POH Phosphinous acid 9 A" 375 265 -110 1.416
ZnCH3 Zinc monomethyl 6 E 315 603 288 0.522
CH3BO Borane, methyloxo- 7 E 897 1415 518 0.634