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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
wB97X-D/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
2.0707 |
|
2.0707 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2085 |
1.3860 |
|
1.3860 |
0.0000 |
1.2085 |
| C3 |
0.0000 |
-1.2085 |
1.3860 |
|
1.3860 |
0.0000 |
-1.2085 |
| C4 |
0.0000 |
1.1913 |
-0.0016 |
|
-0.0016 |
0.0000 |
1.1913 |
| C5 |
0.0000 |
-1.1913 |
-0.0016 |
|
-0.0016 |
0.0000 |
-1.1913 |
| C6 |
0.0000 |
0.0000 |
-0.7135 |
|
-0.7135 |
0.0000 |
0.0000 |
| Cl7 |
0.0000 |
2.6989 |
-0.8809 |
|
-0.8809 |
0.0000 |
2.6989 |
| Cl8 |
0.0000 |
-2.6989 |
-0.8809 |
|
-0.8809 |
0.0000 |
-2.6989 |
| H9 |
0.0000 |
0.0000 |
3.1544 |
|
3.1544 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
2.1512 |
1.9179 |
|
1.9179 |
0.0000 |
2.1512 |
| H11 |
0.0000 |
-2.1512 |
1.9179 |
|
1.9179 |
0.0000 |
-2.1512 |
| H12 |
0.0000 |
0.0000 |
-1.7953 |
|
-1.7953 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3890 |
1.3890 |
2.3903 |
2.3903 |
2.7842 |
3.9995 |
3.9995 |
1.0837 |
2.1566 |
2.1566 |
3.8660 |
| C2 |
1.3890 |
| 2.4170 |
1.3878 |
2.7721 |
2.4225 |
2.7130 |
4.5174 |
2.1418 |
1.0824 |
3.4015 |
3.4031 |
| C3 |
1.3890 |
2.4170 |
| 2.7721 |
1.3878 |
2.4225 |
4.5174 |
2.7130 |
2.1418 |
3.4015 |
1.0824 |
3.4031 |
| C4 |
2.3903 |
1.3878 |
2.7721 |
| 2.3825 |
1.3877 |
1.7453 |
3.9883 |
3.3733 |
2.1462 |
3.8544 |
2.1532 |
| C5 |
2.3903 |
2.7721 |
1.3878 |
2.3825 |
|
1.3877 |
3.9883 |
1.7453 |
3.3733 |
3.8544 |
2.1462 |
2.1532 |
| C6 |
2.7842 |
2.4225 |
2.4225 |
1.3877 |
1.3877 |
| 2.7041 |
2.7041 |
3.8678 |
3.3988 |
3.3988 |
1.0818 |
| Cl7 |
3.9995 |
2.7130 |
4.5174 |
1.7453 |
3.9883 |
2.7041 |
| 5.3978 |
4.8546 |
2.8519 |
5.5997 |
2.8496 |
| Cl8 |
3.9995 |
4.5174 |
2.7130 |
3.9883 |
1.7453 |
2.7041 |
5.3978 |
| 4.8546 |
5.5997 |
2.8519 |
2.8496 |
| H9 |
1.0837 |
2.1418 |
2.1418 |
3.3733 |
3.3733 |
3.8678 |
4.8546 |
4.8546 |
| 2.4812 |
2.4812 |
4.9496 |
| H10 |
2.1566 |
1.0824 |
3.4015 |
2.1462 |
3.8544 |
3.3988 |
2.8519 |
5.5997 |
2.4812 |
| 4.3024 |
4.2913 |
| H11 |
2.1566 |
3.4015 |
1.0824 |
3.8544 |
2.1462 |
3.3988 |
5.5997 |
2.8519 |
2.4812 |
4.3024 |
| 4.2913 |
| H12 |
3.8660 |
3.4031 |
3.4031 |
2.1532 |
2.1532 |
1.0818 |
2.8496 |
2.8496 |
4.9496 |
4.2913 |
4.2913 |
|
Maximum atom distance is 5.5997Å
between atoms Cl7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
118.821 |
|
C1 |
C3 |
C5 |
118.821 |
|
C2 |
C1 |
C3 |
120.934 |
|
C2 |
C4 |
C6 |
121.572 |
|
C2 |
C4 |
Cl7 |
119.539 |
|
C3 |
C5 |
C6 |
121.572 |
|
C3 |
C5 |
Cl8 |
119.539 |
|
C4 |
C6 |
C5 |
118.280 |
|
C6 |
C4 |
Cl7 |
118.888 |
|
C6 |
C5 |
Cl8 |
118.888 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
121.036 |
|
C1 |
C3 |
H11 |
121.036 |
|
C2 |
C1 |
H9 |
119.533 |
|
C3 |
C1 |
H9 |
119.533 |
|
C4 |
C2 |
H10 |
120.142 |
|
C4 |
C6 |
H12 |
120.860 |
|
C5 |
C3 |
H11 |
120.142 |
|
C5 |
C6 |
H12 |
120.860 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.