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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-pVDZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 305 105 0.657
C3O2 Carbon suboxide 7 Πu 61 -25 -86 -2.413
HCNO fulminic acid 5 torsion Π 224 -198 -422 -1.133
CFCl2 dichlorofluoromethyl radical 2 A' 747 605 -142 1.234
CH2Cl chloromethyl radical 4 B1 402 102 -300 3.956
SF4 Sulfur tetrafluoride 4 A1 228 187 -41 1.221
BCl3+ Boron Trichloride cation 3 E' 1104 837 -266 1.318
N2O4 Dinitrogen tetroxide 9 B2u 265 199 -66 1.331
SiC2 Silicon dicarbide 3 B2 196 -64 -260 -3.064
C4 Carbon tetramer 4 Πg 323 186 -137 1.734
S3 Sulfur trimer 2 A1 281 587 306 0.478
SiH2D2 silane-d2 6 B1 2183 1619 -564 1.348
SiH2D2 silane-d2 8 B2 1601 2241 640 0.715
N(SiH3)3 trisilylamine 18 E' 190 155 -35 1.228
GeF Germanium monofluoride 1 Σ 809 639 -170 1.266
BH3PH3 borane phosphine 12 E 447 364 -83 1.227
CHFCl Chlorofluoromethyl radical 6 A 540 394 -146 1.369
H2CNCN cyanamide, methylene 3 A' 2208 3071 863 0.719
H2CNCN cyanamide, methylene 4 A' 1621 2265 644 0.716
C2H3NO Nitrosoethylene 11 A' 490 336 -154 1.460
SNO Nitrogen oxide sulfide 3 A' 792 504 -289 1.573
ONNO NO dimer 2 A1 239 413 173 0.580
ONNO NO dimer 3 A1 135 296 161 0.454
ONNO NO dimer 4 torsion A2 117 233 116 0.502
ONNO NO dimer 6 B2 429 707 278 0.607
AlNC Aluminum isocyanide 3 Π 100 72 -28 1.380