Geometry examples
Below are examples of the use of the SYMMETRY directive in the compound
GEOMETRY directive. The z axis is
always the primary rotation axis. When in doubt about which axes and
planes are used for the group elements, the keyword print may be added
to the SYMMETRY directive to obtain this information.
The σh plane is the xy plane.
geometry units angstroms
C 0.11931097 -0.66334875 0.00000000
H 1.20599017 -0.87824237 0.00000000
H -0.32267592 -1.15740001 0.89812652
O -0.01716588 0.78143468 0.00000000
H -1.04379735 0.88169812 0.00000000
symmetry cs
end
The z axis is the C2 axis and the σv may be either the xz or the yz planes.
geometry units au
O 0.00000000 0.00000000 0.00000000
H 0.00000000 1.43042809 -1.10715266
symmetry group c2v
end
Although acetylene has symmetry D∞h the subgroup D2h includes all operations that interchange equivalent atoms which is what determines how much speedup you gain from using symmetry in building a Fock matrix.
The C2 axes are the x, y, and z axes. The σ planes are the xy, xz and yz planes. Generally, the unique atoms are placed to use the z as the primary rotational axis and use the xz or yz planes as the σ plane.
geometry units au
symmetry group d2h
C 0.000000000 0.000000000 -1.115108538
H 0.000000000 0.000000000 -3.106737425
end
The C2 axes are the x, y, and z axes. The σ planes are the xy, xz and yz planes. Generally, the unique atoms are placed to use the z as the primary rotational axis and use the xz or yz planes as the σ plane.
geometry units angstroms
C 0 0 0.659250
H 0 0.916366 1.224352
symmetry d2h
end
For ease of use, the primary C3 axis should be the x=y=z axis. The 3 C2 axes are the x, y, and z.
geometry units au
c 0.0000000 0.0000000 0.0000000
h 1.1828637 1.1828637 1.1828637
symmetry group Td
end
One of the C5 axes is the z axis and the point of inversion is the origin.
geometry units angstroms # Bonds = 1.4445, 1.3945
symmetry group Ih
c -1.2287651 0.0 3.3143121
end
The S4 and C2 rotation axis is the z axis. The reflection plane for the S4 operation is the xy plane.
geometry units angstroms
symmetry group s4
fe 0.000 0.000 0.000
h 2.242 6.496 -3.320
h 1.542 4.304 -2.811
c 1.947 6.284 -2.433
c 1.568 4.987 -2.084
h 2.252 8.213 -1.695
c 1.993 7.278 -1.458
h 5.474 -1.041 -1.143
c 1.234 4.676 -0.765
h 7.738 -1.714 -0.606
c 0.857 3.276 -0.417
h 1.380 -4.889 -0.413
c 1.875 2.341 -0.234
h 3.629 3.659 -0.234
c 0.493 -2.964 -0.229
c 1.551 -3.933 -0.221
c 5.678 -1.273 -0.198
c 1.656 6.974 -0.144
c 3.261 2.696 -0.100
n 1.702 0.990 -0.035
end
The C3 axis is the z axis. The σh plane is the xy plane. One of the perpendicular C2 axes is the x=y axis. One of the σv planes is the plane containing the x=y axis and the z axis. (The other axes and planes are generated by the C3 operation.)
geometry units au
symmetry group d3h
fe 0.0 0.0 0.0
c 0.0 0.0 3.414358
o 0.0 0.0 5.591323
c 2.4417087 2.4417087 0.0
o 3.9810552 3.9810552 0.0
end
The C3 axis is the z axis. The point of inversion is the origin. One of the perpendicular C2 axes is the x=y axis. One of the σd planes is the plane containing the -x=y axis and the z axis.
Note that the oxygen atom is rotated in the x-y plane 15 degrees away from the y-axis so that it lies in a mirror plane. There is a total of six atoms generated from the unique oxygen, in contrast to twelve from each of the carbon and hydrogen atoms.
geometry units au
symmetry D3d
NA .0000000000 .0000000000 .0000000000
O 1.3384771885 4.9952647969 .1544089284
H 6.7342048019 -0.6723850379 2.6581562148
C 6.7599180056 -0.4844977035 .6136583870
H 8.6497577017 0.0709194071 .0345361934
end
The C3 axis is the z axis. One of the σv planes is the plane containing the x=y axis and the z axis.
geometry units angstroms
N 0 0 -0.055
H 0.665 0.665 -0.481
symmetry c3v
end
The C6 axis is the z axis. The point of inversion is the origin. One of the 6 perpendicular C2' axes is the x=y axis. (-x=y works as a C2'' axis.) The σh plane is the xy plane. The σd planes contain the C2'' axis and the z axis. The σv planes contain the C2' axis and the z axis.
geometry units au
C 1.855 1.855 0
H 3.289 3.289 0
symmetry D6h
end
The C3 axis is the z axis. The σh plane is the xy plane.
geometry units au
b 0 0 0
o 2.27238285 1.19464491 0.00000000
h 2.10895420 2.97347707 0.00000000
symmetry C3h
end
The C5 axis is the z axis. The center of inversion is the origin. One of the perpendicular C2 axes is the x axis. One of the σd planes is the yz plane.
geometry units angstroms
symmetry d5d
fe 0 0 0
c 0 1.194 1.789
h 0 2.256 1.789
end
The C4 axis is the z axis. The σv planes are the yz and the xz planes. The σd planes are: 1) the plane containing the x=y axis and the z axis and 2) the plane containing the -x=y axis and the z axis.
geometry units au
S 0.00000000 0.00000000 -0.14917600
Cl 0.00000000 0.00000000 4.03279700
F 3.13694200 0.00000000 -0.15321800
F 0.00000000 0.00000000 -3.27074500
symmetry C4v
end
The C2 axis is the z axis. The origin is the inversion center. The σh plane is the xy plane.
geometry units angstroms
C 0.65051239 -0.08305064 0
Cl 1.75249381 1.30491767 0
H 1.14820954 -1.04789741 0
symmetry C2h
end
The C2 axis is the z axis (z is also the S4 axis). The x and y axes are the perpendicular C2's. The σd planes are: 1) the plane containing the x=y axis and the z axis and 2) the plane containing the -x=y axis and the z axis.
geometry units angstroms
symmetry d2d
c 0 0 0
c 0 0 1.300
h 0.656 0.656 1.857
end
The C5 axis is the z axis (z is also the S5 axis). The y axis is one of the perpendicular C2 axes. The σh plane is the xy plane and one of the σd planes is the yz plane.
charge -1
geometry units angstroms
symmetry d5h
c 0 1.1853 0
h 0 2.2654 0
end
The C4 axis is the z axis (z is also the S4 axis). The C2' axes are the x and y axes and the C2'' axes are the x=y axis and the x=-y axis. The inversion center is the origin. The σh plane is the xy plane. The σv planes are the xz and yz planes and the σd planes are 1) the plane containing the x=-y axis and the z axis and 2) the plane containing the x=y axis and the z axis.
geometry units au
Au 0 0 0
Cl 0 4.033 0
symmetry D4h
end
