Energy Level Diagram

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Molecular Orbitals for CO

Jmol models of wavefunctions calculated at the RHF/3–21G* level

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The Molecule


MOs and Natural Atomic Orbitals (NAOs)

Table of Coefficients and of % of each NAO used, for each σ–MO
NAO: C2s C2pz O2s O2pz
MO coeff.% used coeff.% used coeff.% used coeff.% used
σC(2s)O(2s) 0.380714 0.318810 0.791963 -0.314910
σ*C(2s)O(2s) -0.335211 0.02750 0.476623 0.801764
σC(2p)O(2p) 0.750756 -0.565232 -0.00190 0.333111
σ*C(2p)O(2p) -0.311510 -0.564032 0.25146 -0.18143

sp Mixing

Table of Relative Contributions of Overlaps to Bonding
MO Overlapping AOs Overlap integral S Contribution c1c2S Total for MO
σC(2s)O(2s) C2s O2s 0.4454 0.1343
σC(2s)O(2s) C2s O2pz -0.3933 0.0472
σC(2s)O(2s) C2pz O2s 0.5505 0.1390
σC(2s)O(2s) C2pz O2pz -0.2189 0.0220 0.3425
σ*C(2s)O(2s) C2s O2s 0.4454 -0.0712
σ*C(2s)O(2s) C2s O2pz -0.3933 0.1057
σ*C(2s)O(2s) C2pz O2s 0.5505 0.0072
σ*C(2s)O(2s) C2pz O2pz -0.2189 -0.0048 0.0369
σC(2p)O(2p) C2s O2s 0.4454 -0.0006
σC(2p)O(2p) C2s O2pz -0.3933 -0.0983
σC(2p)O(2p) C2pz O2s 0.5505 0.0006
σC(2p)O(2p) C2pz O2pz -0.2189 0.0412 -0.0571