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/cc-pCVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2Cl2 Methylene chloride 1 A1 2999 278 -2721 10.775
CH2Cl2 Methylene chloride 2 A1 1467 701 -766 2.093
CH2Cl2 Methylene chloride 3 A1 717 1463 746 0.490
CH2Cl2 Methylene chloride 4 A1 282 3114 2832 0.091
CH2Cl2 Methylene chloride 6 B1 3040 900 -2140 3.377
CH2Cl2 Methylene chloride 7 B1 898 3191 2293 0.281
CH2Cl2 Methylene chloride 8 B2 1268 720 -548 1.762
CH2Cl2 Methylene chloride 9 B2 758 1287 529 0.589
CH2Cl chloromethyl radical 4 B1 402 217 -185 1.855
OPCl Phosphorus oxychloride 2 A' 308 486 178 0.634
OPCl Phosphorus oxychloride 3 A' 492 301 -191 1.636
SNO Nitrogen oxide sulfide 3 A' 792 507 -285 1.563