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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
B1B95/3-21G*
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.6967 |
-0.0263 |
|
-0.0263 |
0.6967 |
0.0000 |
C2 |
0.0000 |
-0.6967 |
-0.0263 |
|
-0.0263 |
-0.6967 |
0.0000 |
C3 |
0.0000 |
1.3889 |
1.1794 |
|
1.1794 |
1.3889 |
0.0000 |
C4 |
0.0000 |
-1.3889 |
1.1794 |
|
1.1794 |
-1.3889 |
0.0000 |
C5 |
0.0000 |
0.6957 |
2.3820 |
|
2.3820 |
0.6957 |
0.0000 |
C6 |
0.0000 |
-0.6957 |
2.3820 |
|
2.3820 |
-0.6957 |
0.0000 |
Cl7 |
0.0000 |
1.5885 |
-1.5108 |
|
-1.5108 |
1.5885 |
0.0000 |
Cl8 |
0.0000 |
-1.5885 |
-1.5108 |
|
-1.5108 |
-1.5885 |
0.0000 |
H9 |
0.0000 |
2.4692 |
1.1596 |
|
1.1596 |
2.4692 |
0.0000 |
H10 |
0.0000 |
-2.4692 |
1.1596 |
|
1.1596 |
-2.4692 |
0.0000 |
H11 |
0.0000 |
1.2426 |
3.3143 |
|
3.3143 |
1.2426 |
0.0000 |
H12 |
0.0000 |
-1.2426 |
3.3143 |
|
3.3143 |
-1.2426 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
C1 |
|
1.3933 |
1.3903 |
2.4090 |
2.4083 |
2.7818 |
1.7318 |
2.7250 |
2.1327 |
3.3807 |
3.3850 |
3.8627 |
C2 |
1.3933 |
| 2.4090 |
1.3903 |
2.7818 |
2.4083 |
2.7250 |
1.7318 |
3.3807 |
2.1327 |
3.8627 |
3.3850 |
C3 |
1.3903 |
2.4090 |
| 2.7778 |
1.3881 |
2.4066 |
2.6976 |
4.0128 |
1.0805 |
3.8582 |
2.1400 |
3.3886 |
C4 |
2.4090 |
1.3903 |
2.7778 |
| 2.4066 |
1.3881 |
4.0128 |
2.6976 |
3.8582 |
1.0805 |
3.3886 |
2.1400 |
C5 |
2.4083 |
2.7818 |
1.3881 |
2.4066 |
|
1.3914 |
3.9939 |
4.5135 |
2.1540 |
3.3928 |
1.0809 |
2.1508 |
C6 |
2.7818 |
2.4083 |
2.4066 |
1.3881 |
1.3914 |
| 4.5135 |
3.9939 |
3.3928 |
2.1540 |
2.1508 |
1.0809 |
Cl7 |
1.7318 |
2.7250 |
2.6976 |
4.0128 |
3.9939 |
4.5135 |
| 3.1771 |
2.8118 |
4.8576 |
4.8375 |
5.5944 |
Cl8 |
2.7250 |
1.7318 |
4.0128 |
2.6976 |
4.5135 |
3.9939 |
3.1771 |
| 4.8576 |
2.8118 |
5.5944 |
4.8375 |
H9 |
2.1327 |
3.3807 |
1.0805 |
3.8582 |
2.1540 |
3.3928 |
2.8118 |
4.8576 |
| 4.9384 |
2.4794 |
4.2919 |
H10 |
3.3807 |
2.1327 |
3.8582 |
1.0805 |
3.3928 |
2.1540 |
4.8576 |
2.8118 |
4.9384 |
| 4.2919 |
2.4794 |
H11 |
3.3850 |
3.8627 |
2.1400 |
3.3886 |
1.0809 |
2.1508 |
4.8375 |
5.5944 |
2.4794 |
4.2919 |
| 2.4851 |
H12 |
3.8627 |
3.3850 |
3.3886 |
2.1400 |
2.1508 |
1.0809 |
5.5944 |
4.8375 |
4.2919 |
2.4794 |
2.4851 |
|
Maximum atom distance is 5.5944Å
between atoms Cl7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
119.862 |
|
C1 |
C2 |
Cl8 |
120.998 |
C1 |
C3 |
C5 |
120.177 |
|
C2 |
C1 |
C3 |
119.862 |
C2 |
C1 |
Cl7 |
120.998 |
|
C2 |
C4 |
C6 |
120.177 |
C3 |
C1 |
Cl7 |
119.140 |
|
C3 |
C5 |
C6 |
119.961 |
C4 |
C2 |
Cl8 |
119.140 |
|
C4 |
C6 |
C5 |
119.961 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C3 |
H9 |
118.811 |
|
C2 |
C4 |
H10 |
118.811 |
C3 |
C5 |
H11 |
119.647 |
|
C4 |
C6 |
H12 |
119.647 |
C5 |
C3 |
H9 |
121.012 |
|
C5 |
C6 |
H12 |
120.392 |
C6 |
C4 |
H10 |
121.012 |
|
C6 |
C5 |
H11 |
120.392 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.