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Bad vibrational frequency predictions

19 02 11 15 45

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 TPSSh/daug-cc-pVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 296 96 0.676
C3O2 Carbon suboxide 7 Πu 61 46 -15 1.331
HCNO fulminic acid 5 torsion Π 224 -35 -259 -6.478
CFCl2 dichlorofluoromethyl radical 2 A' 747 594 -153 1.257
HOCO Hydrocarboxyl radical 3 A' 1261 3549 2288 0.355
HOCO Hydrocarboxyl radical 4 A' 1088 1841 753 0.591
HOCO Hydrocarboxyl radical 5 A' 620 1289 669 0.481
CH2Cl chloromethyl radical 4 B1 402 53 -349 7.572
BCl3+ Boron Trichloride cation 3 E' 1104 825 -278 1.337
N2O4 Dinitrogen tetroxide 9 B2u 265 202 -63 1.311
S3 Sulfur trimer 2 A1 281 598 317 0.470
SiH2D2 silane-d2 6 B1 2183 1629 -554 1.340
SiH2D2 silane-d2 8 B2 1601 2254 653 0.710
N(SiH3)3 trisilylamine 18 E' 190 153 -37 1.243
NH4 Ammonium radical 1 A1 2552 2955 403 0.864
GeF Germanium monofluoride 1 Σ 809 648 -161 1.248
CHFCl Chlorofluoromethyl radical 6 A 540 399 -141 1.352
H2CNCN cyanamide, methylene 3 A' 2208 3064 856 0.721
H2CNCN cyanamide, methylene 4 A' 1621 2268 647 0.715
C2H3NO Nitrosoethylene 11 A' 490 337 -153 1.455
SNO Nitrogen oxide sulfide 3 A' 792 508 -284 1.558
ONNO NO dimer 2 A1 239 416 177 0.575
ONNO NO dimer 3 A1 135 289 155 0.465
ONNO NO dimer 4 torsion A2 117 235 118 0.498
ONNO NO dimer 6 B2 429 711 281 0.604