Center for Theoretical Chemical Physics Laboratory of Molecular Catalysis Innovative Material Ref:Bak K.L.et al.J.Chem.Phys.2001,114(15),6548 TABLE III.Equilibrium bond angles (in degs).See Table I for footnotes. Molecule Bond angle Expt. Emp. CCSD(Tcc-pCVQZ H2O HOH 104.52 104.51 104.22 HOF HOF 97.54(50)9 97.94 97.85 HNO HNO t 108.27 108.08 H202 HOO 102.32 ，9 99.99 NHy HNH 106.7 107.25 106.36 N2H2 HNN 106.3(2g 106.36 106.17 C2Ha HCH 117.3733) 117.14 117.10 CH2O HCH 116.3025) 116.74 116.44 CH2 HCN 102.4(4 102.44 102.03 李 振华制 2013/10/14 What Theory Can Do 6李 振 华 制 2013/10/14 What Theory Can Do 6 造 Ref: Bak K. L. et al. J. Chem. Phys. 2001, 114(15), 6548