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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 (1,3-dichlorobenzene)
1A1 C2V
1910171554
InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H INChIKey=ZPQOPVIELGIULI-UHFFFAOYSA-N
QCISD/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
2.0795 |
|
2.0795 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2145 |
1.3909 |
|
1.3909 |
0.0000 |
1.2145 |
| C3 |
0.0000 |
-1.2145 |
1.3909 |
|
1.3909 |
0.0000 |
-1.2145 |
| C4 |
0.0000 |
1.1978 |
-0.0038 |
|
-0.0038 |
0.0000 |
1.1978 |
| C5 |
0.0000 |
-1.1978 |
-0.0038 |
|
-0.0038 |
0.0000 |
-1.1978 |
| C6 |
0.0000 |
0.0000 |
-0.7182 |
|
-0.7182 |
0.0000 |
0.0000 |
| Cl7 |
0.0000 |
2.7054 |
-0.8831 |
|
-0.8831 |
0.0000 |
2.7054 |
| Cl8 |
0.0000 |
-2.7054 |
-0.8831 |
|
-0.8831 |
0.0000 |
-2.7054 |
| H9 |
0.0000 |
0.0000 |
3.1679 |
|
3.1679 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
2.1614 |
1.9249 |
|
1.9249 |
0.0000 |
2.1614 |
| H11 |
0.0000 |
-2.1614 |
1.9249 |
|
1.9249 |
0.0000 |
-2.1614 |
| H12 |
0.0000 |
0.0000 |
-1.8046 |
|
-1.8046 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3961 |
1.3961 |
2.4031 |
2.4031 |
2.7977 |
4.0120 |
4.0120 |
1.0884 |
2.1669 |
2.1669 |
3.8841 |
| C2 |
1.3961 |
| 2.4289 |
1.3948 |
2.7864 |
2.4338 |
2.7192 |
4.5317 |
2.1524 |
1.0871 |
3.4178 |
3.4185 |
| C3 |
1.3961 |
2.4289 |
| 2.7864 |
1.3948 |
2.4338 |
4.5317 |
2.7192 |
2.1524 |
3.4178 |
1.0871 |
3.4185 |
| C4 |
2.4031 |
1.3948 |
2.7864 |
| 2.3956 |
1.3947 |
1.7453 |
4.0010 |
3.3903 |
2.1560 |
3.8735 |
2.1628 |
| C5 |
2.4031 |
2.7864 |
1.3948 |
2.3956 |
|
1.3947 |
4.0010 |
1.7453 |
3.3903 |
3.8735 |
2.1560 |
2.1628 |
| C6 |
2.7977 |
2.4338 |
2.4338 |
1.3947 |
1.3947 |
| 2.7104 |
2.7104 |
3.8861 |
3.4143 |
3.4143 |
1.0864 |
| Cl7 |
4.0120 |
2.7192 |
4.5317 |
1.7453 |
4.0010 |
2.7104 |
| 5.4108 |
4.8714 |
2.8603 |
5.6187 |
2.8580 |
| Cl8 |
4.0120 |
4.5317 |
2.7192 |
4.0010 |
1.7453 |
2.7104 |
5.4108 |
| 4.8714 |
5.6187 |
2.8603 |
2.8580 |
| H9 |
1.0884 |
2.1524 |
2.1524 |
3.3903 |
3.3903 |
3.8861 |
4.8714 |
4.8714 |
| 2.4933 |
2.4933 |
4.9725 |
| H10 |
2.1669 |
1.0871 |
3.4178 |
2.1560 |
3.8735 |
3.4143 |
2.8603 |
5.6187 |
2.4933 |
| 4.3227 |
4.3105 |
| H11 |
2.1669 |
3.4178 |
1.0871 |
3.8735 |
2.1560 |
3.4143 |
5.6187 |
2.8603 |
2.4933 |
4.3227 |
| 4.3105 |
| H12 |
3.8841 |
3.4185 |
3.4185 |
2.1628 |
2.1628 |
1.0864 |
2.8580 |
2.8580 |
4.9725 |
4.3105 |
4.3105 |
|
Maximum atom distance is 5.6187Å
between atoms Cl7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
118.868 |
|
C1 |
C3 |
C5 |
118.868 |
|
C2 |
C1 |
C3 |
120.896 |
|
C2 |
C4 |
C6 |
121.497 |
|
C2 |
C4 |
Cl7 |
119.570 |
|
C3 |
C5 |
C6 |
121.497 |
|
C3 |
C5 |
Cl8 |
119.570 |
|
C4 |
C6 |
C5 |
118.375 |
|
C6 |
C4 |
Cl7 |
118.933 |
|
C6 |
C5 |
Cl8 |
118.933 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
121.027 |
|
C1 |
C3 |
H11 |
121.027 |
|
C2 |
C1 |
H9 |
119.552 |
|
C3 |
C1 |
H9 |
119.552 |
|
C4 |
C2 |
H10 |
120.105 |
|
C4 |
C6 |
H12 |
120.813 |
|
C5 |
C3 |
H11 |
120.105 |
|
C5 |
C6 |
H12 |
120.813 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.