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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
B3PW91/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
2.0710 |
|
2.0710 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2098 |
1.3864 |
|
1.3864 |
0.0000 |
1.2098 |
| C3 |
0.0000 |
-1.2098 |
1.3864 |
|
1.3864 |
0.0000 |
-1.2098 |
| C4 |
0.0000 |
1.1924 |
-0.0027 |
|
-0.0027 |
0.0000 |
1.1924 |
| C5 |
0.0000 |
-1.1924 |
-0.0027 |
|
-0.0027 |
0.0000 |
-1.1924 |
| C6 |
0.0000 |
0.0000 |
-0.7156 |
|
-0.7156 |
0.0000 |
0.0000 |
| Cl7 |
0.0000 |
2.6987 |
-0.8803 |
|
-0.8803 |
0.0000 |
2.6987 |
| Cl8 |
0.0000 |
-2.6987 |
-0.8803 |
|
-0.8803 |
0.0000 |
-2.6987 |
| H9 |
0.0000 |
0.0000 |
3.1555 |
|
3.1555 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
2.1531 |
1.9179 |
|
1.9179 |
0.0000 |
2.1531 |
| H11 |
0.0000 |
-2.1531 |
1.9179 |
|
1.9179 |
0.0000 |
-2.1531 |
| H12 |
0.0000 |
0.0000 |
-1.7974 |
|
-1.7974 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3900 |
1.3900 |
2.3920 |
2.3920 |
2.7866 |
3.9992 |
3.9992 |
1.0845 |
2.1585 |
2.1585 |
3.8684 |
| C2 |
1.3900 |
| 2.4196 |
1.3892 |
2.7749 |
2.4253 |
2.7120 |
4.5182 |
2.1431 |
1.0827 |
3.4046 |
3.4059 |
| C3 |
1.3900 |
2.4196 |
| 2.7749 |
1.3892 |
2.4253 |
4.5182 |
2.7120 |
2.1431 |
3.4046 |
1.0827 |
3.4059 |
| C4 |
2.3920 |
1.3892 |
2.7749 |
| 2.3848 |
1.3893 |
1.7433 |
3.9888 |
3.3757 |
2.1474 |
3.8575 |
2.1547 |
| C5 |
2.3920 |
2.7749 |
1.3892 |
2.3848 |
|
1.3893 |
3.9888 |
1.7433 |
3.3757 |
3.8575 |
2.1474 |
2.1547 |
| C6 |
2.7866 |
2.4253 |
2.4253 |
1.3893 |
1.3893 |
| 2.7037 |
2.7037 |
3.8710 |
3.4016 |
3.4016 |
1.0818 |
| Cl7 |
3.9992 |
2.7120 |
4.5182 |
1.7433 |
3.9888 |
2.7037 |
| 5.3974 |
4.8550 |
2.8509 |
5.6008 |
2.8502 |
| Cl8 |
3.9992 |
4.5182 |
2.7120 |
3.9888 |
1.7433 |
2.7037 |
5.3974 |
| 4.8550 |
5.6008 |
2.8509 |
2.8502 |
| H9 |
1.0845 |
2.1431 |
2.1431 |
3.3757 |
3.3757 |
3.8710 |
4.8550 |
4.8550 |
| 2.4834 |
2.4834 |
4.9528 |
| H10 |
2.1585 |
1.0827 |
3.4046 |
2.1474 |
3.8575 |
3.4016 |
2.8509 |
5.6008 |
2.4834 |
| 4.3061 |
4.2941 |
| H11 |
2.1585 |
3.4046 |
1.0827 |
3.8575 |
2.1474 |
3.4016 |
5.6008 |
2.8509 |
2.4834 |
4.3061 |
| 4.2941 |
| H12 |
3.8684 |
3.4059 |
3.4059 |
2.1547 |
2.1547 |
1.0818 |
2.8502 |
2.8502 |
4.9528 |
4.2941 |
4.2941 |
|
Maximum atom distance is 5.6008Å
between atoms Cl7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
118.786 |
|
C1 |
C3 |
C5 |
118.786 |
|
C2 |
C1 |
C3 |
120.993 |
|
C2 |
C4 |
C6 |
121.592 |
|
C2 |
C4 |
Cl7 |
119.512 |
|
C3 |
C5 |
C6 |
121.592 |
|
C3 |
C5 |
Cl8 |
119.512 |
|
C4 |
C6 |
C5 |
118.250 |
|
C6 |
C4 |
Cl7 |
118.896 |
|
C6 |
C5 |
Cl8 |
118.896 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
121.100 |
|
C1 |
C3 |
H11 |
121.100 |
|
C2 |
C1 |
H9 |
119.503 |
|
C3 |
C1 |
H9 |
119.503 |
|
C4 |
C2 |
H10 |
120.113 |
|
C4 |
C6 |
H12 |
120.875 |
|
C5 |
C3 |
H11 |
120.113 |
|
C5 |
C6 |
H12 |
120.875 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.