Z- matrix for Ethane
A sample Z-matrix for the staggered conformation of Ethane (see the fig 1.) as follows:
S.No. Atom B.L Atom No. Angle Atom No. Dihedral angle Atom no.
1 C
2 C 1.54 1
3 H 1.0 1 109.5 2
4 H 1.0 2 109.5 1 180.0 3
5 H 1.0 1 109.5 2 180.0 4
6 H 1.0 2 109.5 1 180.0 5
7 H 1.0 1 109.5 2 180.0 6
8 H 1.0 2 109.5 1 180.0 7
Fig. 1 Staggered conformation of ethane
In the first line of Z-matrix we define atom 1, which is a carbon atom.
Atom number 2 is also a carbon atom that is distance of 1.54 Ao from atom 1(column 3 and 4).
Atom 3 is a hydrogen atom that is bonded to atom 1with a bond length od 1 Ao. The angle formed by atoms 2-1-3 is 109.50, information that is specified in column 5 and 6.
Atom 4 is a hydrogen atom that is bonded to atom 2 with a bond length od 1 Ao. The angle formed by atoms 1-2-4 is 109.50, information that is specified in column 5 and 6. Etc…..
Z-Matrix of Benzene:
C
H 1 1.082
C 1 1.387 2 120.0
H 3 1.082 1 120.0 2 0.0
C 3 1.387 1 120.0 4 180.0
H 5 1.082 3 120.0 4 0.0
C 5 1.387 3 120.0 6 180.0
H 7 1.082 5 120.0 6 0.0
C 7 1.387 5 120.0 8 180.0
H 9 1.082 7 120.0 8 0.0
C 9 1.387 7 120.0 10 180.0
H 11 1.082 9 120.0 10 0.0
Z-matrix of Ethylene:
H
C 1 HC
H 2 HC 1 A1
C 2 CC 3 A1 1 D1
H 4 HC 2 A1 1 D1
H 4 HC 2 A1 1 D2
HC = 1.08
CC = 1.4
A1 = 120.0
D1 = 180.0
D2 = 0.0
Z-Matrix Of Water
H
O 1 OH
H 2 OH 1 OHO
OH = 1.08
OHO = 107.5
Z-Matrix of Acetylene:
H
C 1 HC
X 2 XL 1 A1
C 2 CC 3 A1 1 D1
X 3 XL 2 A1 4 D2
H 4 HC 5 A1 2 D1
HC = 1.08
XL = 1.0
CC = 1.2
A1 = 90.0
D1 = 180.0
D2 = 0.0
A sample Z-matrix for the staggered conformation of Ethane (see the fig 1.) as follows:
S.No. Atom B.L Atom No. Angle Atom No. Dihedral angle Atom no.
1 C
2 C 1.54 1
3 H 1.0 1 109.5 2
4 H 1.0 2 109.5 1 180.0 3
5 H 1.0 1 109.5 2 180.0 4
6 H 1.0 2 109.5 1 180.0 5
7 H 1.0 1 109.5 2 180.0 6
8 H 1.0 2 109.5 1 180.0 7
Fig. 1 Staggered conformation of ethane
In the first line of Z-matrix we define atom 1, which is a carbon atom.
Atom number 2 is also a carbon atom that is distance of 1.54 Ao from atom 1(column 3 and 4).
Atom 3 is a hydrogen atom that is bonded to atom 1with a bond length od 1 Ao. The angle formed by atoms 2-1-3 is 109.50, information that is specified in column 5 and 6.
Atom 4 is a hydrogen atom that is bonded to atom 2 with a bond length od 1 Ao. The angle formed by atoms 1-2-4 is 109.50, information that is specified in column 5 and 6. Etc…..
Z-Matrix of Benzene:
C
H 1 1.082
C 1 1.387 2 120.0
H 3 1.082 1 120.0 2 0.0
C 3 1.387 1 120.0 4 180.0
H 5 1.082 3 120.0 4 0.0
C 5 1.387 3 120.0 6 180.0
H 7 1.082 5 120.0 6 0.0
C 7 1.387 5 120.0 8 180.0
H 9 1.082 7 120.0 8 0.0
C 9 1.387 7 120.0 10 180.0
H 11 1.082 9 120.0 10 0.0
Z-matrix of Ethylene:
H
C 1 HC
H 2 HC 1 A1
C 2 CC 3 A1 1 D1
H 4 HC 2 A1 1 D1
H 4 HC 2 A1 1 D2
HC = 1.08
CC = 1.4
A1 = 120.0
D1 = 180.0
D2 = 0.0
Z-Matrix Of Water
H
O 1 OH
H 2 OH 1 OHO
OH = 1.08
OHO = 107.5
Z-Matrix of Acetylene:
H
C 1 HC
X 2 XL 1 A1
C 2 CC 3 A1 1 D1
X 3 XL 2 A1 4 D2
H 4 HC 5 A1 2 D1
HC = 1.08
XL = 1.0
CC = 1.2
A1 = 90.0
D1 = 180.0
D2 = 0.0
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