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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
B2PLYP/6-311G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.0000 |
2.0772 |
|
2.0772 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2130 |
1.3902 |
|
1.3902 |
0.0000 |
1.2130 |
C3 |
0.0000 |
-1.2130 |
1.3902 |
|
1.3902 |
0.0000 |
-1.2130 |
C4 |
0.0000 |
1.1955 |
-0.0024 |
|
-0.0024 |
0.0000 |
1.1955 |
C5 |
0.0000 |
-1.1955 |
-0.0024 |
|
-0.0024 |
0.0000 |
-1.1955 |
C6 |
0.0000 |
0.0000 |
-0.7168 |
|
-0.7168 |
0.0000 |
0.0000 |
Cl7 |
0.0000 |
2.7058 |
-0.8830 |
|
-0.8830 |
0.0000 |
2.7058 |
Cl8 |
0.0000 |
-2.7058 |
-0.8830 |
|
-0.8830 |
0.0000 |
-2.7058 |
H9 |
0.0000 |
0.0000 |
3.1611 |
|
3.1611 |
0.0000 |
0.0000 |
H10 |
0.0000 |
2.1560 |
1.9214 |
|
1.9214 |
0.0000 |
2.1560 |
H11 |
0.0000 |
-2.1560 |
1.9214 |
|
1.9214 |
0.0000 |
-2.1560 |
H12 |
0.0000 |
0.0000 |
-1.7983 |
|
-1.7983 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.3940 |
1.3940 |
2.3987 |
2.3987 |
2.7940 |
4.0106 |
4.0106 |
1.0839 |
2.1616 |
2.1616 |
3.8755 |
C2 |
1.3940 |
| 2.4260 |
1.3927 |
2.7821 |
2.4312 |
2.7196 |
4.5304 |
2.1465 |
1.0823 |
3.4106 |
3.4115 |
C3 |
1.3940 |
2.4260 |
| 2.7821 |
1.3927 |
2.4312 |
4.5304 |
2.7196 |
2.1465 |
3.4106 |
1.0823 |
3.4115 |
C4 |
2.3987 |
1.3927 |
2.7821 |
| 2.3910 |
1.3927 |
1.7484 |
3.9995 |
3.3818 |
2.1502 |
3.8643 |
2.1575 |
C5 |
2.3987 |
2.7821 |
1.3927 |
2.3910 |
|
1.3927 |
3.9995 |
1.7484 |
3.3818 |
3.8643 |
2.1502 |
2.1575 |
C6 |
2.7940 |
2.4312 |
2.4312 |
1.3927 |
1.3927 |
| 2.7109 |
2.7109 |
3.8779 |
3.4071 |
3.4071 |
1.0815 |
Cl7 |
4.0106 |
2.7196 |
4.5304 |
1.7484 |
3.9995 |
2.7109 |
| 5.4117 |
4.8659 |
2.8578 |
5.6127 |
2.8565 |
Cl8 |
4.0106 |
4.5304 |
2.7196 |
3.9995 |
1.7484 |
2.7109 |
5.4117 |
| 4.8659 |
5.6127 |
2.8578 |
2.8565 |
H9 |
1.0839 |
2.1465 |
2.1465 |
3.3818 |
3.3818 |
3.8779 |
4.8659 |
4.8659 |
| 2.4870 |
2.4870 |
4.9594 |
H10 |
2.1616 |
1.0823 |
3.4106 |
2.1502 |
3.8643 |
3.4071 |
2.8578 |
5.6127 |
2.4870 |
| 4.3120 |
4.2993 |
H11 |
2.1616 |
3.4106 |
1.0823 |
3.8643 |
2.1502 |
3.4071 |
5.6127 |
2.8578 |
2.4870 |
4.3120 |
| 4.2993 |
H12 |
3.8755 |
3.4115 |
3.4115 |
2.1575 |
2.1575 |
1.0815 |
2.8565 |
2.8565 |
4.9594 |
4.2993 |
4.2993 |
|
Maximum atom distance is 5.6127Å
between atoms Cl7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
118.805 |
|
C1 |
C3 |
C5 |
118.805 |
C2 |
C1 |
C3 |
120.948 |
|
C2 |
C4 |
C6 |
121.583 |
C2 |
C4 |
Cl7 |
119.524 |
|
C3 |
C5 |
C6 |
121.583 |
C3 |
C5 |
Cl8 |
119.524 |
|
C4 |
C6 |
C5 |
118.275 |
C6 |
C4 |
Cl7 |
118.893 |
|
C6 |
C5 |
Cl8 |
118.893 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H10 |
121.083 |
|
C1 |
C3 |
H11 |
121.083 |
C2 |
C1 |
H9 |
119.526 |
|
C3 |
C1 |
H9 |
119.526 |
C4 |
C2 |
H10 |
120.112 |
|
C4 |
C6 |
H12 |
120.862 |
C5 |
C3 |
H11 |
120.112 |
|
C5 |
C6 |
H12 |
120.862 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.