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

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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 LSDA/6-311G*
Calculated values were scaled by 0.9837.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 359 159 0.557
C3H6O 2-Propen-1-ol 24 A 188 120 -68 1.569
NH2CN cyanamide 6 A' 487 398 -89 1.224
C4H6O2 2,3-Butanedione 13 Au 1111 886 -225 1.254
C4H6O2 2,3-Butanedione 16 Au 48 32 -16 1.509
C4H6O2 2,3-Butanedione 21 Bg 240 75 -165 3.198
C5H12 Propane, 2,2-dimethyl- 12 T1 203 334 131 0.609
C2H3NO3 Oxamic acid 3 A' 2600 3425 825 0.759
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 21 A" 162 87 -75 1.856
C3H6O Oxetane 18 B1 90 -9 -99 -9.640
C3O2 Carbon suboxide 7 Πu 61 94 33 0.646
HCNO fulminic acid 5 Π 224 -107 -331 -2.095
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 183 -44 1.239
CH3SSCH3 Disulfide, dimethyl 13 A 117 87 -30 1.352
C6H6 Benzvalene 10 A1 996 740 -256 1.346
H2CS- thioformaldehyde anion 4 B1 450 157 -293 2.865
LiOH lithium hydroxide 3 Π 257 378 122 0.678
SiF2+ Silicon difluoride cation 2 A1 350 261 -89 1.339
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.664
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.342
C2H Ethynyl radical 3 Π 372 158 -214 2.354
CH3 Methyl radical 2 A2" 606 491 -116 1.236
CH2OH Hydroxymethyl radical 9 A 234 438 204 0.534
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 878 -258 1.294
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 160 -104 1.654
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 106 -252 3.393
HCCN cyanomethylene 5 Π 129 -106 -235 -1.214
C3H3 Propargyl radical 7 B1 490 395 -95 1.242
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.654
C4H6 Methylenecyclopropane 17 B1 360 274 -86 1.314
C2Cl2 dichloroacetylene 4 Πg 333 251 -82 1.325
SF4 Sulfur tetrafluoride 4 A1 228 186 -42 1.223
BrF3 Bromine trifluoride 3 A1 242 197 -45 1.226
ClF3 Chlorine trifluoride 3 A1 328 256 -72 1.283
ClF3 Chlorine trifluoride 6 B2 442 353 -89 1.251
ZnCl Zinc monochloride 1 Σ 391 288 -102 1.355
OClO- Chlorine dioxide anion 2 A1 418 318 -100 1.316
S8 Octasulfur 3 B1 411 315 -96 1.305
N2O4 Dinitrogen tetroxide 9 B2u 265 216 -49 1.226
N2O3 Dinitrogen trioxide 9 A" 63 154 91 0.409
SF5 Sulfur pentafluoride 3 A1 554 451 -103 1.227
SF5 Sulfur pentafluoride 9 E 387 302 -85 1.281
C3 carbon trimer 3 Πu 63 -81 -145 -0.778
ClOOCl Dichlorine dioxide 1 A 750 1212 462 0.619
SiH- silicon monohydride anion 1 Σ 2175 1725 -450 1.261
H3O+ hydronium cation 2 A1 954 558 -396 1.710
ZnH Zinc monohydride 1 Σ 1608 1163 -445 1.383
C2H4O4 Formic acid dimer 2 Ag 2949 2312 -637 1.275
C2H4O4 Formic acid dimer 24 Bu 268 385 117 0.696
ClOO chloroperoxy radical 3 A' 201 311 109 0.648
B2H6 Diborane 14 B2u 369 257 -112 1.434
H2OH2O water dimer 6 A' 311 513 202 0.606
H2OH2O water dimer 7 A' 143 300 157 0.476
H2OH2O water dimer 10 A" 523 855 332 0.612
H2OH2O water dimer 11 A" 108 197 89 0.548
H2OH2O water dimer 12 A" 88 -126 -214 -0.698
H2POH Phosphinous acid 9 A" 375 249 -126 1.505
Mg2 Magnesium diatomic 1 Σg 51 118 67 0.432
ClOF3 Chlorine trifluoride oxide 5 A' 319 257 -62 1.243
ClOF3 Chlorine trifluoride oxide 6 A' 224 180 -44 1.247
ClOF3 Chlorine trifluoride oxide 9 A" 412 334 -78 1.233
ZnCH3 Zinc monomethyl 6 E 315 607 292 0.519
ClONO chlorine nitrite 4 A' 406 329 -77 1.233
ClONO chlorine nitrite 5 A' 270 161 -109 1.672
HSO3 HOSO2 3 A 1296 1045 -251 1.240