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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
wB97X-D/aug-cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6952 |
-0.0272 |
|
-0.0272 |
0.6952 |
0.0000 |
| C2 |
0.0000 |
-0.6952 |
-0.0272 |
|
-0.0272 |
-0.6952 |
0.0000 |
| C3 |
0.0000 |
1.3844 |
1.1765 |
|
1.1765 |
1.3844 |
0.0000 |
| C4 |
0.0000 |
-1.3844 |
1.1765 |
|
1.1765 |
-1.3844 |
0.0000 |
| C5 |
0.0000 |
0.6931 |
2.3742 |
|
2.3742 |
0.6931 |
0.0000 |
| C6 |
0.0000 |
-0.6931 |
2.3742 |
|
2.3742 |
-0.6931 |
0.0000 |
| Cl7 |
0.0000 |
1.5972 |
-1.5063 |
|
-1.5063 |
1.5972 |
0.0000 |
| Cl8 |
0.0000 |
-1.5972 |
-1.5063 |
|
-1.5063 |
-1.5972 |
0.0000 |
| H9 |
0.0000 |
2.4644 |
1.1597 |
|
1.1597 |
2.4644 |
0.0000 |
| H10 |
0.0000 |
-2.4644 |
1.1597 |
|
1.1597 |
-2.4644 |
0.0000 |
| H11 |
0.0000 |
1.2395 |
3.3066 |
|
3.3066 |
1.2395 |
0.0000 |
| H12 |
0.0000 |
-1.2395 |
3.3066 |
|
3.3066 |
-1.2395 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3904 |
1.3870 |
2.4028 |
2.4014 |
2.7739 |
1.7324 |
2.7282 |
2.1305 |
3.3752 |
3.3779 |
3.8545 |
| C2 |
1.3904 |
| 2.4028 |
1.3870 |
2.7739 |
2.4014 |
2.7282 |
1.7324 |
3.3752 |
2.1305 |
3.8545 |
3.3779 |
| C3 |
1.3870 |
2.4028 |
| 2.7688 |
1.3829 |
2.3981 |
2.6912 |
4.0109 |
1.0802 |
3.8489 |
2.1350 |
3.3797 |
| C4 |
2.4028 |
1.3870 |
2.7688 |
| 2.3981 |
1.3829 |
4.0109 |
2.6912 |
3.8489 |
1.0802 |
3.3797 |
2.1350 |
| C5 |
2.4014 |
2.7739 |
1.3829 |
2.3981 |
|
1.3863 |
3.9844 |
4.5060 |
2.1477 |
3.3831 |
1.0807 |
2.1458 |
| C6 |
2.7739 |
2.4014 |
2.3981 |
1.3829 |
1.3863 |
| 4.5060 |
3.9844 |
3.3831 |
2.1477 |
2.1458 |
1.0807 |
| Cl7 |
1.7324 |
2.7282 |
2.6912 |
4.0109 |
3.9844 |
4.5060 |
| 3.1944 |
2.8036 |
4.8585 |
4.8262 |
5.5867 |
| Cl8 |
2.7282 |
1.7324 |
4.0109 |
2.6912 |
4.5060 |
3.9844 |
3.1944 |
| 4.8585 |
2.8036 |
5.5867 |
4.8262 |
| H9 |
2.1305 |
3.3752 |
1.0802 |
3.8489 |
2.1477 |
3.3831 |
2.8036 |
4.8585 |
| 4.9289 |
2.4717 |
4.2812 |
| H10 |
3.3752 |
2.1305 |
3.8489 |
1.0802 |
3.3831 |
2.1477 |
4.8585 |
2.8036 |
4.9289 |
| 4.2812 |
2.4717 |
| H11 |
3.3779 |
3.8545 |
2.1350 |
3.3797 |
1.0807 |
2.1458 |
4.8262 |
5.5867 |
2.4717 |
4.2812 |
| 2.4791 |
| H12 |
3.8545 |
3.3779 |
3.3797 |
2.1350 |
2.1458 |
1.0807 |
5.5867 |
4.8262 |
4.2812 |
2.4717 |
2.4791 |
|
Maximum atom distance is 5.5867Å
between atoms Cl7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
119.793 |
|
C1 |
C2 |
Cl8 |
121.376 |
|
C1 |
C3 |
C5 |
120.217 |
|
C2 |
C1 |
C3 |
119.793 |
|
C2 |
C1 |
Cl7 |
121.376 |
|
C2 |
C4 |
C6 |
120.217 |
|
C3 |
C1 |
Cl7 |
118.831 |
|
C3 |
C5 |
C6 |
119.990 |
|
C4 |
C2 |
Cl8 |
118.831 |
|
C4 |
C6 |
C5 |
119.990 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
118.904 |
|
C2 |
C4 |
H10 |
118.904 |
|
C3 |
C5 |
H11 |
119.638 |
|
C4 |
C6 |
H12 |
119.638 |
|
C5 |
C3 |
H9 |
120.879 |
|
C5 |
C6 |
H12 |
120.371 |
|
C6 |
C4 |
H10 |
120.879 |
|
C6 |
C5 |
H11 |
120.371 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.