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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
MP3/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
2.0779 |
|
2.0779 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2141 |
1.3899 |
|
1.3899 |
0.0000 |
1.2141 |
| C3 |
0.0000 |
-1.2141 |
1.3899 |
|
1.3899 |
0.0000 |
-1.2141 |
| C4 |
0.0000 |
1.1978 |
-0.0041 |
|
-0.0041 |
0.0000 |
1.1978 |
| C5 |
0.0000 |
-1.1978 |
-0.0041 |
|
-0.0041 |
0.0000 |
-1.1978 |
| C6 |
0.0000 |
0.0000 |
-0.7172 |
|
-0.7172 |
0.0000 |
0.0000 |
| Cl7 |
0.0000 |
2.7016 |
-0.8823 |
|
-0.8823 |
0.0000 |
2.7016 |
| Cl8 |
0.0000 |
-2.7016 |
-0.8823 |
|
-0.8823 |
0.0000 |
-2.7016 |
| H9 |
0.0000 |
0.0000 |
3.1582 |
|
3.1582 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
2.1537 |
1.9204 |
|
1.9204 |
0.0000 |
2.1537 |
| H11 |
0.0000 |
-2.1537 |
1.9204 |
|
1.9204 |
0.0000 |
-2.1537 |
| H12 |
0.0000 |
0.0000 |
-1.7957 |
|
-1.7957 |
0.0000 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3955 |
1.3955 |
2.4020 |
2.4020 |
2.7951 |
4.0077 |
4.0077 |
1.0803 |
2.1594 |
2.1594 |
3.8736 |
| C2 |
1.3955 |
| 2.4282 |
1.3941 |
2.7858 |
2.4318 |
2.7158 |
4.5272 |
2.1450 |
1.0790 |
3.4093 |
3.4091 |
| C3 |
1.3955 |
2.4282 |
| 2.7858 |
1.3941 |
2.4318 |
4.5272 |
2.7158 |
2.1450 |
3.4093 |
1.0790 |
3.4091 |
| C4 |
2.4020 |
1.3941 |
2.7858 |
| 2.3957 |
1.3940 |
1.7414 |
3.9971 |
3.3815 |
2.1488 |
3.8648 |
2.1552 |
| C5 |
2.4020 |
2.7858 |
1.3941 |
2.3957 |
|
1.3940 |
3.9971 |
1.7414 |
3.3815 |
3.8648 |
2.1488 |
2.1552 |
| C6 |
2.7951 |
2.4318 |
2.4318 |
1.3940 |
1.3940 |
| 2.7067 |
2.7067 |
3.8754 |
3.4052 |
3.4052 |
1.0785 |
| Cl7 |
4.0077 |
2.7158 |
4.5272 |
1.7414 |
3.9971 |
2.7067 |
| 5.4033 |
4.8605 |
2.8557 |
5.6062 |
2.8519 |
| Cl8 |
4.0077 |
4.5272 |
2.7158 |
3.9971 |
1.7414 |
2.7067 |
5.4033 |
| 4.8605 |
5.6062 |
2.8557 |
2.8519 |
| H9 |
1.0803 |
2.1450 |
2.1450 |
3.3815 |
3.3815 |
3.8754 |
4.8605 |
4.8605 |
| 2.4840 |
2.4840 |
4.9539 |
| H10 |
2.1594 |
1.0790 |
3.4093 |
2.1488 |
3.8648 |
3.4052 |
2.8557 |
5.6062 |
2.4840 |
| 4.3074 |
4.2951 |
| H11 |
2.1594 |
3.4093 |
1.0790 |
3.8648 |
2.1488 |
3.4052 |
5.6062 |
2.8557 |
2.4840 |
4.3074 |
| 4.2951 |
| H12 |
3.8736 |
3.4091 |
3.4091 |
2.1552 |
2.1552 |
1.0785 |
2.8519 |
2.8519 |
4.9539 |
4.2951 |
4.2951 |
|
Maximum atom distance is 5.6062Å
between atoms Cl7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
118.873 |
|
C1 |
C3 |
C5 |
118.873 |
|
C2 |
C1 |
C3 |
120.919 |
|
C2 |
C4 |
C6 |
121.435 |
|
C2 |
C4 |
Cl7 |
119.615 |
|
C3 |
C5 |
C6 |
121.435 |
|
C3 |
C5 |
Cl8 |
119.615 |
|
C4 |
C6 |
C5 |
118.465 |
|
C6 |
C4 |
Cl7 |
118.949 |
|
C6 |
C5 |
Cl8 |
118.949 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
121.008 |
|
C1 |
C3 |
H11 |
121.008 |
|
C2 |
C1 |
H9 |
119.541 |
|
C3 |
C1 |
H9 |
119.541 |
|
C4 |
C2 |
H10 |
120.120 |
|
C4 |
C6 |
H12 |
120.767 |
|
C5 |
C3 |
H11 |
120.120 |
|
C5 |
C6 |
H12 |
120.767 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.