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

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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 CCSD/LANL2DZ
Calculated values were scaled by 0.9431.

Species Name mode int rot Symmetry Experiment Theory difference ratio
SO2 Sulfur dioxide 1 A1 1151 800 -352 1.440
SO2 Sulfur dioxide 2 A1 518 363 -154 1.425
SO2 Sulfur dioxide 3 B2 1362 859 -503 1.586
NH3 Ammonia 2 torsion A1 950 700 -250 1.357
H2O Water 1 A1 3657 2361 -1296 1.549
H2O Water 3 B2 3756 2494 -1262 1.506
Cl2 Chlorine diatomic 1 Σg 554 377 -178 1.472
IBr Iodine monobromide 1 Σ 267 187 -80 1.428
ICl Iodine monochloride 1 Σ 381 278 -103 1.371
BF Boron monofluoride 1 Σ 1379 1048 -331 1.316