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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
PBEPBE/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 |
2.1060 |
|
2.1060 |
0.0000 |
0.0000 |
C2 |
0.0000 |
1.2216 |
1.4111 |
|
1.4111 |
0.0000 |
1.2216 |
C3 |
0.0000 |
-1.2216 |
1.4111 |
|
1.4111 |
0.0000 |
-1.2216 |
C4 |
0.0000 |
1.1912 |
0.0151 |
|
0.0151 |
0.0000 |
1.1912 |
C5 |
0.0000 |
-1.1912 |
0.0151 |
|
0.0151 |
0.0000 |
-1.1912 |
C6 |
0.0000 |
0.0000 |
-0.7145 |
|
-0.7145 |
0.0000 |
0.0000 |
Cl7 |
0.0000 |
2.7697 |
-0.9040 |
|
-0.9040 |
0.0000 |
2.7697 |
Cl8 |
0.0000 |
-2.7697 |
-0.9040 |
|
-0.9040 |
0.0000 |
-2.7697 |
H9 |
0.0000 |
0.0000 |
3.1982 |
|
3.1982 |
0.0000 |
0.0000 |
H10 |
0.0000 |
2.1752 |
1.9396 |
|
1.9396 |
0.0000 |
2.1752 |
H11 |
0.0000 |
-2.1752 |
1.9396 |
|
1.9396 |
0.0000 |
-2.1752 |
H12 |
0.0000 |
0.0000 |
-1.8035 |
|
-1.8035 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.4054 |
1.4054 |
2.4064 |
2.4064 |
2.8205 |
4.0904 |
4.0904 |
1.0921 |
2.1816 |
2.1816 |
3.9095 |
C2 |
1.4054 |
| 2.4432 |
1.3963 |
2.7875 |
2.4516 |
2.7850 |
4.6141 |
2.1647 |
1.0903 |
3.4377 |
3.4389 |
C3 |
1.4054 |
2.4432 |
| 2.7875 |
1.3963 |
2.4516 |
4.6141 |
2.7850 |
2.1647 |
3.4377 |
1.0903 |
3.4389 |
C4 |
2.4064 |
1.3963 |
2.7875 |
| 2.3824 |
1.3969 |
1.8266 |
4.0661 |
3.3986 |
2.1615 |
3.8777 |
2.1740 |
C5 |
2.4064 |
2.7875 |
1.3963 |
2.3824 |
|
1.3969 |
4.0661 |
1.8266 |
3.3986 |
3.8777 |
2.1615 |
2.1740 |
C6 |
2.8205 |
2.4516 |
2.4516 |
1.3969 |
1.3969 |
| 2.7762 |
2.7762 |
3.9126 |
3.4316 |
3.4316 |
1.0890 |
Cl7 |
4.0904 |
2.7850 |
4.6141 |
1.8266 |
4.0661 |
2.7762 |
| 5.5394 |
4.9497 |
2.9051 |
5.7043 |
2.9121 |
Cl8 |
4.0904 |
4.6141 |
2.7850 |
4.0661 |
1.8266 |
2.7762 |
5.5394 |
| 4.9497 |
5.7043 |
2.9051 |
2.9121 |
H9 |
1.0921 |
2.1647 |
2.1647 |
3.3986 |
3.3986 |
3.9126 |
4.9497 |
4.9497 |
| 2.5131 |
2.5131 |
5.0017 |
H10 |
2.1816 |
1.0903 |
3.4377 |
2.1615 |
3.8777 |
3.4316 |
2.9051 |
5.7043 |
2.5131 |
| 4.3504 |
4.3293 |
H11 |
2.1816 |
3.4377 |
1.0903 |
3.8777 |
2.1615 |
3.4316 |
5.7043 |
2.9051 |
2.5131 |
4.3504 |
| 4.3293 |
H12 |
3.9095 |
3.4389 |
3.4389 |
2.1740 |
2.1740 |
1.0890 |
2.9121 |
2.9121 |
5.0017 |
4.3293 |
4.3293 |
|
Maximum atom distance is 5.7043Å
between atoms Cl7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
118.385 |
|
C1 |
C3 |
C5 |
118.385 |
C2 |
C1 |
C3 |
120.732 |
|
C2 |
C4 |
C6 |
122.736 |
C2 |
C4 |
Cl7 |
118.962 |
|
C3 |
C5 |
C6 |
122.736 |
C3 |
C5 |
Cl8 |
118.962 |
|
C4 |
C6 |
C5 |
117.026 |
C6 |
C4 |
Cl7 |
118.302 |
|
C6 |
C5 |
Cl8 |
118.302 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H10 |
121.370 |
|
C1 |
C3 |
H11 |
121.370 |
C2 |
C1 |
H9 |
119.634 |
|
C3 |
C1 |
H9 |
119.634 |
C4 |
C2 |
H10 |
120.245 |
|
C4 |
C6 |
H12 |
121.487 |
C5 |
C3 |
H11 |
120.245 |
|
C5 |
C6 |
H12 |
121.487 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.