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

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2Cl chloromethyl radical 4 B1 402 -100 -502 -4.039
NF3 Nitrogen trifluoride 1 A1 1032 683 -349 1.511
NF3 Nitrogen trifluoride 2 A1 647 1091 444 0.593
NF3 Nitrogen trifluoride 3 E 907 520 -387 1.743
NF3 Nitrogen trifluoride 4 E 492 999 507 0.493
NO Nitric oxide 1 Σ 1876 1033 -843 1.816
BCl3+ Boron Trichloride cation 3 E' 1104 789 -315 1.399
SiC2 Silicon dicarbide 3 B2 196 84 -112 2.329
S3 Sulfur trimer 2 A1 281 614 333 0.457
SiH2D2 silane-d2 6 B1 2183 1635 -548 1.336
SiH2D2 silane-d2 8 B2 1601 2262 661 0.708
Br3- tribromide anion 2 Σu 214 170 -44 1.257
NH4 Ammonium radical 1 A1 2552 3091 539 0.826
H2NN Isodiazene 5 B2 2805 3216 412 0.872
CHFCl Chlorofluoromethyl radical 6 A 540 413 -127 1.307
SNO Nitrogen oxide sulfide 1 A' 1527 513 -1014 2.975