. 2009 Sep 22;10(9):4137–4156. doi: 10.3390/ijms10094137

Table 1.

Theoretical vibrational frequencies in cm⁻¹ of the various DFT models in groups A, B and C (table taken from J. Phys. Chem. B 2007, 111, 10502–10509, [42]).

Cu_B-CO models	Theoretical vibrations in cm⁻¹ (dmol3-BLYP/DND)
Cu_B-CO models	ν(C-O)	ν(Cu-C)	δ(Cu-C-O
A1	2031	414	326
A2	2020	425
A3	2020	420
A4	2023	421
A5	2072	421
B1	2049	419
B2	2011	442
B3	2040	421
B4	2083	422
B5	2147	444
C1	2035	411	324
C2	1992	431
C3	2078	411
C4	2026	468