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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
PBEPBE/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7017 |
-0.0288 |
|
-0.0288 |
0.7017 |
0.0000 |
| C2 |
0.0000 |
-0.7017 |
-0.0288 |
|
-0.0288 |
-0.7017 |
0.0000 |
| C3 |
0.0000 |
1.3951 |
1.1845 |
|
1.1845 |
1.3951 |
0.0000 |
| C4 |
0.0000 |
-1.3951 |
1.1845 |
|
1.1845 |
-1.3951 |
0.0000 |
| C5 |
0.0000 |
0.6981 |
2.3911 |
|
2.3911 |
0.6981 |
0.0000 |
| C6 |
0.0000 |
-0.6981 |
2.3911 |
|
2.3911 |
-0.6981 |
0.0000 |
| Cl7 |
0.0000 |
1.6015 |
-1.5163 |
|
-1.5163 |
1.6015 |
0.0000 |
| Cl8 |
0.0000 |
-1.6015 |
-1.5163 |
|
-1.5163 |
-1.6015 |
0.0000 |
| H9 |
0.0000 |
2.4842 |
1.1652 |
|
1.1652 |
2.4842 |
0.0000 |
| H10 |
0.0000 |
-2.4842 |
1.1652 |
|
1.1652 |
-2.4842 |
0.0000 |
| H11 |
0.0000 |
1.2508 |
3.3307 |
|
3.3307 |
1.2508 |
0.0000 |
| H12 |
0.0000 |
-1.2508 |
3.3307 |
|
3.3307 |
-1.2508 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4034 |
1.3975 |
2.4226 |
2.4200 |
2.7956 |
1.7384 |
2.7417 |
2.1455 |
3.4023 |
3.4041 |
3.8856 |
| C2 |
1.4034 |
| 2.4226 |
1.3975 |
2.7956 |
2.4200 |
2.7417 |
1.7384 |
3.4023 |
2.1455 |
3.8856 |
3.4041 |
| C3 |
1.3975 |
2.4226 |
| 2.7903 |
1.3935 |
2.4161 |
2.7087 |
4.0341 |
1.0892 |
3.8794 |
2.1510 |
3.4069 |
| C4 |
2.4226 |
1.3975 |
2.7903 |
| 2.4161 |
1.3935 |
4.0341 |
2.7087 |
3.8794 |
1.0892 |
3.4069 |
2.1510 |
| C5 |
2.4200 |
2.7956 |
1.3935 |
2.4161 |
|
1.3962 |
4.0105 |
4.5339 |
2.1664 |
3.4103 |
1.0900 |
2.1635 |
| C6 |
2.7956 |
2.4200 |
2.4161 |
1.3935 |
1.3962 |
| 4.5339 |
4.0105 |
3.4103 |
2.1664 |
2.1635 |
1.0900 |
| Cl7 |
1.7384 |
2.7417 |
2.7087 |
4.0341 |
4.0105 |
4.5339 |
| 3.2029 |
2.8230 |
4.8870 |
4.8596 |
5.6239 |
| Cl8 |
2.7417 |
1.7384 |
4.0341 |
2.7087 |
4.5339 |
4.0105 |
3.2029 |
| 4.8870 |
2.8230 |
5.6239 |
4.8596 |
| H9 |
2.1455 |
3.4023 |
1.0892 |
3.8794 |
2.1664 |
3.4103 |
2.8230 |
4.8870 |
| 4.9684 |
2.4921 |
4.3173 |
| H10 |
3.4023 |
2.1455 |
3.8794 |
1.0892 |
3.4103 |
2.1664 |
4.8870 |
2.8230 |
4.9684 |
| 4.3173 |
2.4921 |
| H11 |
3.4041 |
3.8856 |
2.1510 |
3.4069 |
1.0900 |
2.1635 |
4.8596 |
5.6239 |
2.4921 |
4.3173 |
| 2.5015 |
| H12 |
3.8856 |
3.4041 |
3.4069 |
2.1510 |
2.1635 |
1.0900 |
5.6239 |
4.8596 |
4.3173 |
2.4921 |
2.5015 |
|
Maximum atom distance is 5.6239Å
between atoms Cl7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
119.749 |
|
C1 |
C2 |
Cl8 |
121.170 |
|
C1 |
C3 |
C5 |
120.237 |
|
C2 |
C1 |
C3 |
119.749 |
|
C2 |
C1 |
Cl7 |
121.170 |
|
C2 |
C4 |
C6 |
120.237 |
|
C3 |
C1 |
Cl7 |
119.081 |
|
C3 |
C5 |
C6 |
120.014 |
|
C4 |
C2 |
Cl8 |
119.081 |
|
C4 |
C6 |
C5 |
120.014 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
118.732 |
|
C2 |
C4 |
H10 |
118.732 |
|
C3 |
C5 |
H11 |
119.520 |
|
C4 |
C6 |
H12 |
119.520 |
|
C5 |
C3 |
H9 |
121.031 |
|
C5 |
C6 |
H12 |
120.466 |
|
C6 |
C4 |
H10 |
121.031 |
|
C6 |
C5 |
H11 |
120.466 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.