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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
BLYP/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 |
2.0932 |
|
2.0932 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2207 |
1.4027 |
|
1.4027 |
0.0000 |
1.2207 |
| C3 |
0.0000 |
-1.2207 |
1.4027 |
|
1.4027 |
0.0000 |
-1.2207 |
| C4 |
0.0000 |
1.2005 |
0.0023 |
|
0.0023 |
0.0000 |
1.2005 |
| C5 |
0.0000 |
-1.2005 |
0.0023 |
|
0.0023 |
0.0000 |
-1.2005 |
| C6 |
0.0000 |
0.0000 |
-0.7201 |
|
-0.7201 |
0.0000 |
0.0000 |
| Cl7 |
0.0000 |
2.7370 |
-0.8926 |
|
-0.8926 |
0.0000 |
2.7370 |
| Cl8 |
0.0000 |
-2.7370 |
-0.8926 |
|
-0.8926 |
0.0000 |
-2.7370 |
| H9 |
0.0000 |
0.0000 |
3.1834 |
|
3.1834 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
2.1684 |
1.9371 |
|
1.9371 |
0.0000 |
2.1684 |
| H11 |
0.0000 |
-2.1684 |
1.9371 |
|
1.9371 |
0.0000 |
-2.1684 |
| H12 |
0.0000 |
0.0000 |
-1.8071 |
|
-1.8071 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4024 |
1.4024 |
2.4110 |
2.4110 |
2.8133 |
4.0505 |
4.0505 |
1.0902 |
2.1740 |
2.1740 |
3.9003 |
| C2 |
1.4024 |
| 2.4413 |
1.4006 |
2.7970 |
2.4488 |
2.7510 |
4.5752 |
2.1589 |
1.0880 |
3.4309 |
3.4341 |
| C3 |
1.4024 |
2.4413 |
| 2.7970 |
1.4006 |
2.4488 |
4.5752 |
2.7510 |
2.1589 |
3.4309 |
1.0880 |
3.4341 |
| C4 |
2.4110 |
1.4006 |
2.7970 |
| 2.4009 |
1.4011 |
1.7782 |
4.0379 |
3.4000 |
2.1634 |
3.8849 |
2.1714 |
| C5 |
2.4110 |
2.7970 |
1.4006 |
2.4009 |
|
1.4011 |
4.0379 |
1.7782 |
3.4000 |
3.8849 |
2.1634 |
2.1714 |
| C6 |
2.8133 |
2.4488 |
2.4488 |
1.4011 |
1.4011 |
| 2.7425 |
2.7425 |
3.9035 |
3.4297 |
3.4297 |
1.0870 |
| Cl7 |
4.0505 |
2.7510 |
4.5752 |
1.7782 |
4.0379 |
2.7425 |
| 5.4741 |
4.9097 |
2.8863 |
5.6631 |
2.8857 |
| Cl8 |
4.0505 |
4.5752 |
2.7510 |
4.0379 |
1.7782 |
2.7425 |
5.4741 |
| 4.9097 |
5.6631 |
2.8863 |
2.8857 |
| H9 |
1.0902 |
2.1589 |
2.1589 |
3.4000 |
3.4000 |
3.9035 |
4.9097 |
4.9097 |
| 2.5010 |
2.5010 |
4.9904 |
| H10 |
2.1740 |
1.0880 |
3.4309 |
2.1634 |
3.8849 |
3.4297 |
2.8863 |
5.6631 |
2.5010 |
| 4.3368 |
4.3267 |
| H11 |
2.1740 |
3.4309 |
1.0880 |
3.8849 |
2.1634 |
3.4297 |
5.6631 |
2.8863 |
2.5010 |
4.3368 |
| 4.3267 |
| H12 |
3.9003 |
3.4341 |
3.4341 |
2.1714 |
2.1714 |
1.0870 |
2.8857 |
2.8857 |
4.9904 |
4.3267 |
4.3267 |
|
Maximum atom distance is 5.6631Å
between atoms Cl7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
118.669 |
|
C1 |
C3 |
C5 |
118.669 |
|
C2 |
C1 |
C3 |
121.009 |
|
C2 |
C4 |
C6 |
121.865 |
|
C2 |
C4 |
Cl7 |
119.391 |
|
C3 |
C5 |
C6 |
121.865 |
|
C3 |
C5 |
Cl8 |
119.391 |
|
C4 |
C6 |
C5 |
117.923 |
|
C6 |
C4 |
Cl7 |
118.744 |
|
C6 |
C5 |
Cl8 |
118.744 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
121.089 |
|
C1 |
C3 |
H11 |
121.089 |
|
C2 |
C1 |
H9 |
119.496 |
|
C3 |
C1 |
H9 |
119.496 |
|
C4 |
C2 |
H10 |
120.242 |
|
C4 |
C6 |
H12 |
121.038 |
|
C5 |
C3 |
H11 |
120.242 |
|
C5 |
C6 |
H12 |
121.038 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.