Center for Theoretical Chemical Physics Laboratory of Molecular Catalysis&Inovative Material Ref:Hoffman,B.C.;Sherrill,C.D.;Schaefer III,H.F.J.Chem.Phys.1997,107(24),10616 TABLE II.Theoretical harmonic vibrational frequencies (cm),IR inten- sities(km/mol,in parentheses),and zero-point vibrational energies(ZPVE, in kcal/mol)for H2S. 01 02 03 Method Symm.str. bend Asym.str. ZPVE DZP SCF 2863.40.6 1328.5(6.4) 2875.4(4.0) 10.10 DZP CISD 2807.1(3.2) 1260.8(7.6 2825.1(8.9) 9.85 DZP CISD[TQ]-B 2756.0 1237.6 2778.2 9.68 DZP CISD[TQ]-A 2761.7 1239.3 2786.6 9.70 DZP CISDTQ 2767.9(4.1) 1238.9(7.6) 2788.2(9.0) 9.71 TZ2P(f.d)SCF 2859.4(0.2) 1320.3(1.7) 2865.71.0) 10.07 TZ2P(f.d)CISD 2775.2(0.2) 1243.01.3) 2781.7(0.8) 9.72 TZ2P(f,d)CISD[TQ]-B 2716.9 1216.4 2728.6 9.52 TZ2P(f,d)CISD[TQ]-A 2720.4 1213.4 2730.7 9.53 TZ2P(f,d)CISDTQ 2721.5(0.4) 1214.01.1) 2729.31.1) 9.53 振华制 2013/10/14 What Theory Can Do 造李 振 华 制 2013/10/14 What Theory Can Do 4 造 Ref: Hoffman, B.C.; Sherrill, C. D.; Schaefer III, H. F. J. Chem. Phys. 1997, 107(24), 10616