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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 (1,2-dichlorobenzene)
1A1 C2V
1910171554
InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H INChIKey=RFFLAFLAYFXFSW-UHFFFAOYSA-N
MP2/CEP-31G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7201 |
-0.0159 |
|
-0.0159 |
0.7201 |
0.0000 |
| C2 |
0.0000 |
-0.7201 |
-0.0159 |
|
-0.0159 |
-0.7201 |
0.0000 |
| C3 |
0.0000 |
1.4422 |
1.2301 |
|
1.2301 |
1.4422 |
0.0000 |
| C4 |
0.0000 |
-1.4422 |
1.2301 |
|
1.2301 |
-1.4422 |
0.0000 |
| C5 |
0.0000 |
0.7209 |
2.4758 |
|
2.4758 |
0.7209 |
0.0000 |
| C6 |
0.0000 |
-0.7209 |
2.4758 |
|
2.4758 |
-0.7209 |
0.0000 |
| Cl7 |
0.0000 |
1.6846 |
-1.5751 |
|
-1.5751 |
1.6846 |
0.0000 |
| Cl8 |
0.0000 |
-1.6846 |
-1.5751 |
|
-1.5751 |
-1.6846 |
0.0000 |
| H9 |
0.0000 |
2.5404 |
1.2130 |
|
1.2130 |
2.5404 |
0.0000 |
| H10 |
0.0000 |
-2.5404 |
1.2130 |
|
1.2130 |
-2.5404 |
0.0000 |
| H11 |
0.0000 |
1.2782 |
3.4241 |
|
3.4241 |
1.2782 |
0.0000 |
| H12 |
0.0000 |
-1.2782 |
3.4241 |
|
3.4241 |
-1.2782 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4402 |
1.4401 |
2.4956 |
2.4917 |
2.8783 |
1.8335 |
2.8660 |
2.1963 |
3.4844 |
3.4849 |
3.9783 |
| C2 |
1.4402 |
| 2.4956 |
1.4401 |
2.8783 |
2.4917 |
2.8660 |
1.8335 |
3.4844 |
2.1963 |
3.9783 |
3.4849 |
| C3 |
1.4401 |
2.4956 |
| 2.8844 |
1.4395 |
2.4961 |
2.8157 |
4.2007 |
1.0983 |
3.9827 |
2.2001 |
3.4949 |
| C4 |
2.4956 |
1.4401 |
2.8844 |
| 2.4961 |
1.4395 |
4.2007 |
2.8157 |
3.9827 |
1.0983 |
3.4949 |
2.2001 |
| C5 |
2.4917 |
2.8783 |
1.4395 |
2.4961 |
|
1.4418 |
4.1640 |
4.7113 |
2.2148 |
3.4972 |
1.0999 |
2.2126 |
| C6 |
2.8783 |
2.4917 |
2.4961 |
1.4395 |
1.4418 |
| 4.7113 |
4.1640 |
3.4972 |
2.2148 |
2.2126 |
1.0999 |
| Cl7 |
1.8335 |
2.8660 |
2.8157 |
4.2007 |
4.1640 |
4.7113 |
| 3.3692 |
2.9166 |
5.0621 |
5.0157 |
5.8112 |
| Cl8 |
2.8660 |
1.8335 |
4.2007 |
2.8157 |
4.7113 |
4.1640 |
3.3692 |
| 5.0621 |
2.9166 |
5.8112 |
5.0157 |
| H9 |
2.1963 |
3.4844 |
1.0983 |
3.9827 |
2.2148 |
3.4972 |
2.9166 |
5.0621 |
| 5.0809 |
2.5459 |
4.4126 |
| H10 |
3.4844 |
2.1963 |
3.9827 |
1.0983 |
3.4972 |
2.2148 |
5.0621 |
2.9166 |
5.0809 |
| 4.4126 |
2.5459 |
| H11 |
3.4849 |
3.9783 |
2.2001 |
3.4949 |
1.0999 |
2.2126 |
5.0157 |
5.8112 |
2.5459 |
4.4126 |
| 2.5565 |
| H12 |
3.9783 |
3.4849 |
3.4949 |
2.2001 |
2.2126 |
1.0999 |
5.8112 |
5.0157 |
4.4126 |
2.5459 |
2.5565 |
|
Maximum atom distance is 5.8112Å
between atoms Cl7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
120.095 |
|
C1 |
C2 |
Cl8 |
121.739 |
|
C1 |
C3 |
C5 |
119.832 |
|
C2 |
C1 |
C3 |
120.095 |
|
C2 |
C1 |
Cl7 |
121.739 |
|
C2 |
C4 |
C6 |
119.832 |
|
C3 |
C1 |
Cl7 |
118.166 |
|
C3 |
C5 |
C6 |
120.073 |
|
C4 |
C2 |
Cl8 |
118.166 |
|
C4 |
C6 |
C5 |
120.073 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
119.206 |
|
C2 |
C4 |
H10 |
119.206 |
|
C3 |
C5 |
H11 |
119.481 |
|
C4 |
C6 |
H12 |
119.481 |
|
C5 |
C3 |
H9 |
120.962 |
|
C5 |
C6 |
H12 |
120.446 |
|
C6 |
C4 |
H10 |
120.962 |
|
C6 |
C5 |
H11 |
120.446 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.