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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for C6H4Cl2 (1,3-dichlorobenzene)
1A1 C2V
1910171554
InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H INChIKey=ZPQOPVIELGIULI-UHFFFAOYSA-N
M06-2X/3-21G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
2.0791 |
|
2.0791 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2119 |
1.3890 |
|
1.3890 |
0.0000 |
1.2119 |
C3 |
0.0000 |
-1.2119 |
1.3890 |
|
1.3890 |
0.0000 |
-1.2119 |
C4 |
0.0000 |
1.1962 |
-0.0032 |
|
-0.0032 |
0.0000 |
1.1962 |
C5 |
0.0000 |
-1.1962 |
-0.0032 |
|
-0.0032 |
0.0000 |
-1.1962 |
C6 |
0.0000 |
0.0000 |
-0.7150 |
|
-0.7150 |
0.0000 |
0.0000 |
Cl7 |
0.0000 |
2.7048 |
-0.8828 |
|
-0.8828 |
0.0000 |
2.7048 |
Cl8 |
0.0000 |
-2.7048 |
-0.8828 |
|
-0.8828 |
0.0000 |
-2.7048 |
H9 |
0.0000 |
0.0000 |
3.1615 |
|
3.1615 |
0.0000 |
0.0000 |
H10 |
0.0000 |
2.1555 |
1.9179 |
|
1.9179 |
0.0000 |
2.1555 |
H11 |
0.0000 |
-2.1555 |
1.9179 |
|
1.9179 |
0.0000 |
-2.1555 |
H12 |
0.0000 |
0.0000 |
-1.7965 |
|
-1.7965 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.3947 |
1.3947 |
2.4014 |
2.4014 |
2.7942 |
4.0111 |
4.0111 |
1.0824 |
2.1615 |
2.1615 |
3.8756 |
C2 |
1.3947 |
| 2.4238 |
1.3922 |
2.7815 |
2.4281 |
2.7184 |
4.5279 |
2.1472 |
1.0817 |
3.4087 |
3.4082 |
C3 |
1.3947 |
2.4238 |
| 2.7815 |
1.3922 |
2.4281 |
4.5279 |
2.7184 |
2.1472 |
3.4087 |
1.0817 |
3.4082 |
C4 |
2.4014 |
1.3922 |
2.7815 |
| 2.3924 |
1.3920 |
1.7464 |
3.9990 |
3.3832 |
2.1473 |
3.8632 |
2.1556 |
C5 |
2.4014 |
2.7815 |
1.3922 |
2.3924 |
|
1.3920 |
3.9990 |
1.7464 |
3.3832 |
3.8632 |
2.1473 |
2.1556 |
C6 |
2.7942 |
2.4281 |
2.4281 |
1.3920 |
1.3920 |
| 2.7100 |
2.7100 |
3.8765 |
3.4027 |
3.4027 |
1.0814 |
Cl7 |
4.0111 |
2.7184 |
4.5279 |
1.7464 |
3.9990 |
2.7100 |
| 5.4097 |
4.8654 |
2.8540 |
5.6095 |
2.8550 |
Cl8 |
4.0111 |
4.5279 |
2.7184 |
3.9990 |
1.7464 |
2.7100 |
5.4097 |
| 4.8654 |
5.6095 |
2.8540 |
2.8550 |
H9 |
1.0824 |
2.1472 |
2.1472 |
3.3832 |
3.3832 |
3.8765 |
4.8654 |
4.8654 |
| 2.4885 |
2.4885 |
4.9579 |
H10 |
2.1615 |
1.0817 |
3.4087 |
2.1473 |
3.8632 |
3.4027 |
2.8540 |
5.6095 |
2.4885 |
| 4.3110 |
4.2945 |
H11 |
2.1615 |
3.4087 |
1.0817 |
3.8632 |
2.1473 |
3.4027 |
5.6095 |
2.8540 |
2.4885 |
4.3110 |
| 4.2945 |
H12 |
3.8756 |
3.4082 |
3.4082 |
2.1556 |
2.1556 |
1.0814 |
2.8550 |
2.8550 |
4.9579 |
4.2945 |
4.2945 |
|
Maximum atom distance is 5.6095Å
between atoms Cl7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
119.013 |
|
C1 |
C3 |
C5 |
119.013 |
C2 |
C1 |
C3 |
120.679 |
|
C2 |
C4 |
C6 |
121.405 |
C2 |
C4 |
Cl7 |
119.597 |
|
C3 |
C5 |
C6 |
121.405 |
C3 |
C5 |
Cl8 |
119.597 |
|
C4 |
C6 |
C5 |
118.485 |
C6 |
C4 |
Cl7 |
118.998 |
|
C6 |
C5 |
Cl8 |
118.998 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H10 |
121.068 |
|
C1 |
C3 |
H11 |
121.068 |
C2 |
C1 |
H9 |
119.660 |
|
C3 |
C1 |
H9 |
119.660 |
C4 |
C2 |
H10 |
119.920 |
|
C4 |
C6 |
H12 |
120.757 |
C5 |
C3 |
H11 |
119.920 |
|
C5 |
C6 |
H12 |
120.757 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.