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

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2Cl chloromethyl radical 4 B1 402 145 -257 2.768
NF3 Nitrogen trifluoride 1 A1 1032 688 -344 1.500
NF3 Nitrogen trifluoride 2 A1 647 1101 454 0.588
NF3 Nitrogen trifluoride 3 E 907 524 -383 1.730
NF3 Nitrogen trifluoride 4 E 492 1003 511 0.490
NO Nitric oxide 1 Σ 1876 1015 -861 1.849
BCl3+ Boron Trichloride cation 3 E' 1104 810 -294 1.363
SiC2 Silicon dicarbide 3 B2 196 124 -72 1.582
S3 Sulfur trimer 2 A1 281 625 344 0.450
SiH2D2 silane-d2 6 B1 2183 1638 -545 1.333
SiH2D2 silane-d2 8 B2 1601 2266 665 0.706
Br3- tribromide anion 2 Σu 214 176 -38 1.215
NH4 Ammonium radical 1 A1 2552 3132 580 0.815
H2NN Isodiazene 5 B2 2805 3220 416 0.871
SNO Nitrogen oxide sulfide 3 A' 792 513 -280 1.545
AlNC Aluminum isocyanide 3 Π 100 161 61 0.622
BrOO Bromine dioxide 1 A' 1487 1192 -295 1.247