return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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 B3LYPultrafine/STO-3G
Calculated values were scaled by 0.8924.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CO2 Carbon dioxide 3 Πu 667 435 -232 1.534
SO2 Sulfur dioxide 2 A1 518 364 -153 1.421
SO2 Sulfur dioxide 3 B2 1362 934 -428 1.458
AlF3 Aluminum trifluoride 2 A2" 297 210 -87 1.416
NI3 Nitrogen triiodide 1 A1 279 399 120 0.699
NI3 Nitrogen triiodide 3 E 354 523 169 0.677
Na2 Sodium diatomic 1 Σg 158 424 266 0.372