... 0.0 ! D7 D(6,2,3,7) H-C-C-H 0.0 -DE/DX = 0.0 ! D8 D(6,2,3,8) H-C-C=0 180.0 -DE/DX = 0.0 Phân t CH2-CH-CHO v b ng Gaussview Báo cáo môn: Phương pháp tính toán lư ng t mô ph ng quang ph GVHD: PGS ... D(4,1,2,6) H-C=C-H 0.0 -DE/DX = 0.0 ! D3 D(5,1,2,3) H-C=C-C 0.0 -DE/DX = 0.0 ! D4 D(5,1,2,6) H-C=C-H 180.0 -DE/DX = 0.0 ! D5 D(1,2,3,7) C=C-C-H 180.0 -DE/DX = 0.0 ! D6 D(1,2,3,8) C=C-C=O 0.0 -DE/DX ... C-H 1 .075 1 -DE/DX = 0.0 ! R3 R(1,5) C-H 1 .075 1 -DE/DX = 0.0 ! R4 R(2,3) C-C 1.4859 -DE/DX = 0.0 ! R5 R(2,6) C-H 1 .076 9 -DE/DX = 0.0 ! R6 R(3,7) C-H 1.0951 -DE/DX = 0.0 ! R7 R(3,8) C=O 1.1909 -DE/DX...