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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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 LSDA/cc-pVTZ
Calculated values were scaled by 0.9885.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
C3H6O 2-Propen-1-ol 24 A 188 118 -70 1.599
C4H6O2 2,3-Butanedione 13 Au 1111 877 -234 1.266
C4H6O2 2,3-Butanedione 16 Au 48 31 -17 1.545
C4H6O2 2,3-Butanedione 21 Bg 240 79 -161 3.020
C5H12 Propane, 2,2-dimethyl- 12 T1 203 324 121 0.626
C2H3NO3 Oxamic acid 3 A' 2600 3429 829 0.758
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.278
C2H3NO3 Oxamic acid 21 A" 162 81 -81 2.005
C3H6O Oxetane 12 A2 986 798 -188 1.236
C3H6O Oxetane 18 B1 90 -70 -159 -1.289
HCNO fulminic acid 5 Π 224 -47 -271 -4.741
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 180 -47 1.258
CH3SSCH3 Disulfide, dimethyl 13 A 117 87 -30 1.349
C6H6 Benzvalene 10 A1 996 746 -250 1.335
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 138 -32 1.235
H2CS- thioformaldehyde anion 4 B1 450 258 -192 1.746
SiF2+ Silicon difluoride cation 2 A1 350 265 -85 1.321
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.657
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
C2H Ethynyl radical 3 Π 372 268 -104 1.389
CH3OO methylperoxy radical 12 A" 170 117 -53 1.448
CH2OH Hydroxymethyl radical 9 A 234 348 114 0.673
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 878 -258 1.294
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 161 -103 1.637
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 105 -253 3.422
HCCN cyanomethylene 5 Π 129 -72 -201 -1.783
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.273
HClO4 perchloric acid 12 A" 191 152 -39 1.256
N2O4 Dinitrogen tetroxide 9 B2u 265 216 -49 1.226
N2O3 Dinitrogen trioxide 9 A" 63 147 84 0.430
C3 carbon trimer 3 Πu 63 -90 -153 -0.706
B2Cl4 Diboron tetrachloride 9 E 104 84 -20 1.236
SiH- silicon monohydride anion 1 Σ 2175 1762 -413 1.234
H3O+ hydronium cation 2 A1 954 729 -226 1.310
C2H4O4 Formic acid dimer 2 Ag 2949 1963 -986 1.502
C2H4O4 Formic acid dimer 18 Bu 2939 2165 -773 1.357
C2H4O4 Formic acid dimer 24 Bu 268 458 190 0.585
ClOO chloroperoxy radical 3 A' 201 323 122 0.623
B2H6 Diborane 14 B2u 369 267 -102 1.381
H2OH2O water dimer 6 A' 311 471 160 0.661
H2OH2O water dimer 7 A' 143 268 125 0.534
H2OH2O water dimer 8 A' 103 155 52 0.663
H2OH2O water dimer 10 A" 523 774 251 0.675
H2OH2O water dimer 11 A" 108 180 72 0.600
H2OH2O water dimer 12 A" 88 50 -38 1.754
H2POH Phosphinous acid 9 A" 375 258 -118 1.457
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.430
ClONO chlorine nitrite 5 A' 270 185 -85 1.462
ZnCN Zinc monocyanide 3 Π 212 166 -46 1.280