Molecular Structure Laboratory/Idealized Geometry Database/chlorobenzene

Chlorobenzene, C6H5Cl


Symmetry: C2v
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311++G(3df,3pd)
Date: March 6, 2019
Contributor: Ilia A. Guzei

FRAG command for the INS file, idealized molecular geometry presented without H atoms

FRAG 17
Cl1 17 0.000000  0.000000  2.246933
C2   6 0.000000  0.000000  0.498774
C3   6 0.000000 -1.214529 -0.183798
C4   6 0.000000 -1.206279 -1.578550
C5   6 0.000000  0.000000 -2.278490
C6   6 0.000000  1.206279 -1.578550
C7   6 0.000000  1.214529 -0.183798
H8   1 0.000000 -2.145131  0.367324
H9   1 0.000000 -2.147149 -2.115280
H10  1 0.000000  0.000000 -3.361236
H11  1 0.000000  2.147149 -2.115280
H12  1 0.000000  2.145131  0.367324
FEND

FRAG 17
Cl1 17 0.000000  0.000000  2.246933
C2   6 0.000000  0.000000  0.498774
C3   6 0.000000 -1.214529 -0.183798
C4   6 0.000000 -1.206279 -1.578550
C5   6 0.000000  0.000000 -2.278490
C6   6 0.000000  1.206279 -1.578550
C7   6 0.000000  1.214529 -0.183798
FEND

Template for the molecule to be idealized (replace the coordinates as necessary)

AFIX 176
Cl1 5 0.00000  0.00000  2.24693 11.00000  0.05
C2  1 0.00000  0.00000  0.49877 11.00000  0.05
C3  1 0.00000 -1.21453 -0.18380 11.00000  0.05
C4  1 0.00000  0.00000  0.00000 11.00000  0.05
C5  1 0.00000  0.00000  0.00000 11.00000  0.05
C6  1 0.00000  0.00000  0.00000 11.00000  0.05
C7  1 0.00000  0.00000  0.00000 11.00000  0.05
H8  2 0.00000  0.00000  0.00000 11.00000 -1.50
H9  2 0.00000  0.00000  0.00000 11.00000 -1.50
H10 2 0.00000  0.00000  0.00000 11.00000 -1.50
H11 2 0.00000  0.00000  0.00000 11.00000 -1.50
H12 2 0.00000  0.00000  0.00000 11.00000 -1.50
AFIX 0

AFIX 176
Cl1 5 0.00000  0.00000  2.24693 11.00000 0.05
C2  1 0.00000  0.00000  0.49877 11.00000 0.05
C3  1 0.00000 -1.21453 -0.18380 11.00000 0.05
C4  1 0.00000  0.00000  0.00000 11.00000 0.05
C5  1 0.00000  0.00000  0.00000 11.00000 0.05
C6  1 0.00000  0.00000  0.00000 11.00000 0.05
C7  1 0.00000  0.00000  0.00000 11.00000 0.05
AFIX 0

Alternative representation of the geometry with restraints

Optimized distances shorter than 3 Angstroms
Cl1 C2  1.7482
Cl1 C3  2.7173
Cl1 C7  2.7173
Cl1 H8  2.8521
Cl1 H12 2.8521
C2  C3  1.3932
C2  C4  2.4022
C2  C5  2.7773
C2  C6  2.4022
C2  C7  1.3932
C2  H8  2.1492
C2  H12 2.1492
C3  C4  1.3948
C3  C5  2.4213
C3  C6  2.7939
C3  C7  2.4291
C3  H8  1.0816
C3  H9  2.1449
C4  C5  1.3946
C4  C6  2.4126
C4  C7  2.7939
C4  H8  2.1605
C4  H9  1.0832
C4  H10 2.1525
C5  C6  1.3946
C5  C7  2.4213
C5  H9  2.1533
C5  H10 1.0827
C5  H11 2.1533
C6  C7  1.3948
C6  H10 2.1525
C6  H11 1.0832
C6  H12 2.1605
C7  H11 2.1449
C7  H12 1.0816
H8  H9  2.4826
H9  H10 2.4825
H10 H11 2.4825
H11 H12 2.4826

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