Z-Matrix

Z-Matrix

This is a piece of the z-matrix input file we used to describe the physical characteristics of the molecule to the computer. The first column displays the nature of each atom in number order corresponding to the image at the right. The second column numerically specifies the atom to which it is bonded. For example, 04 is bonded to C2 Ester Molecule

#RHF/3-21G Scan Test

Potential energy scan

0 1

18.8110.92
# Bonded
to		 Bond
Distance		 Bonded
to		 Bond
Angle		 Bonded
to		 Bond
Dihedral
C1
C2 1 1.5037
O3 2 1.2051 1 126.80
O4 2 1.3536 1 110.75 3 179.64
C5 4 1.46 2 1 1 179.90
H6 1 1.0795 2 107.88 3 2.49
H7 1 1.0839 2 107.94 3 -115.38
C8 1 R8 2 1 3 D8
H9 5 1.0791 4 108.94 2 43.76
C10 5 1.5270 4 110.59 2 -78.18
H11 5 1.0773 4 104.30 2 161.44
H12 8 1.0837 1 110.68 2 -61.55
H13 8 1.0829 1 110.22 2 178.73
H14 8 1.08 1 109.74 2 58.54
H15 10 1.0811 5 109.83 4 65.56
H16 10 1.0826 5 110.04 4 -54.857
H17 10 1.0839 5 109.95 4 -174.7469
Variables:
R8=1.00 11 0.1
D8= 120.0 11 1.0