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(T)/aug-cc-pVQZ
Calculated values were scaled by 0.9614.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 287 87 0.697
CH2CCH2 allene 1 A1 3015 1041 -1974 2.897
CH2CCH2 allene 8 E 3086 1425 -1661 2.166
C3O2 Carbon suboxide 7 Πu 61 -47 -108 -1.297
CH2Cl chloromethyl radical 4 B1 402 73 -329 5.522
NF3 Nitrogen trifluoride 1 A1 1032 635 -397 1.625
NF3 Nitrogen trifluoride 2 A1 647 1013 366 0.639
NF3 Nitrogen trifluoride 3 E 907 483 -424 1.880
NF3 Nitrogen trifluoride 4 E 492 900 408 0.547
NO2 Nitrogen dioxide 1 A1 1318 2177 859 0.605
NO2 Nitrogen dioxide 2 A1 750 -445 -1195 -1.687
NO2 Nitrogen dioxide 3 B2 1618 2389 771 0.677
AsSe Arsenic monoselenide 1 Σ 280 404 124 0.692
C3 carbon trimer 3 Πu 63 -27 -91 -2.329
S3 Sulfur trimer 2 A1 281 568 287 0.494
SiH2D2 silane-d2 6 B1 2183 1574 -609 1.387
SiH2D2 silane-d2 8 B2 1601 2174 573 0.737
OPCl Phosphorus oxychloride 2 A' 308 487 179 0.633
OPCl Phosphorus oxychloride 3 A' 492 298 -194 1.653
H2POH Phosphinous acid 9 A" 375 254 -121 1.478
SNO Nitrogen oxide sulfide 1 A' 1527 489 -1039 3.126
ONNO NO dimer 3 A1 135 242 107 0.556
ONNO NO dimer 4 torsion A2 117 207 90 0.565
ZnCN Zinc monocyanide 3 Π 212 149 -63 1.424