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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 (1,2-dichlorobenzene)
1A1 C2V
1910171554
InChI=1S/C6H4Cl2/c7-5-3-1-2-4-6(5)8/h1-4H INChIKey=RFFLAFLAYFXFSW-UHFFFAOYSA-N
B3PW91/cc-pVDZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.7010 |
-0.0297 |
|
-0.0297 |
0.7010 |
0.0000 |
| C2 |
0.0000 |
-0.7010 |
-0.0297 |
|
-0.0297 |
-0.7010 |
0.0000 |
| C3 |
0.0000 |
1.3938 |
1.1830 |
|
1.1830 |
1.3938 |
0.0000 |
| C4 |
0.0000 |
-1.3938 |
1.1830 |
|
1.1830 |
-1.3938 |
0.0000 |
| C5 |
0.0000 |
0.6976 |
2.3890 |
|
2.3890 |
0.6976 |
0.0000 |
| C6 |
0.0000 |
-0.6976 |
2.3890 |
|
2.3890 |
-0.6976 |
0.0000 |
| Cl7 |
0.0000 |
1.6022 |
-1.5145 |
|
-1.5145 |
1.6022 |
0.0000 |
| Cl8 |
0.0000 |
-1.6022 |
-1.5145 |
|
-1.5145 |
-1.6022 |
0.0000 |
| H9 |
0.0000 |
2.4843 |
1.1642 |
|
1.1642 |
2.4843 |
0.0000 |
| H10 |
0.0000 |
-2.4843 |
1.1642 |
|
1.1642 |
-2.4843 |
0.0000 |
| H11 |
0.0000 |
1.2511 |
3.3298 |
|
3.3298 |
1.2511 |
0.0000 |
| H12 |
0.0000 |
-1.2511 |
3.3298 |
|
3.3298 |
-1.2511 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.4020 |
1.3967 |
2.4205 |
2.4187 |
2.7939 |
1.7369 |
2.7403 |
2.1460 |
3.4016 |
3.4043 |
3.8855 |
| C2 |
1.4020 |
| 2.4205 |
1.3967 |
2.7939 |
2.4187 |
2.7403 |
1.7369 |
3.4016 |
2.1460 |
3.8855 |
3.4043 |
| C3 |
1.3967 |
2.4205 |
| 2.7877 |
1.3926 |
2.4142 |
2.7055 |
4.0315 |
1.0906 |
3.8781 |
2.1516 |
3.4066 |
| C4 |
2.4205 |
1.3967 |
2.7877 |
| 2.4142 |
1.3926 |
4.0315 |
2.7055 |
3.8781 |
1.0906 |
3.4066 |
2.1516 |
| C5 |
2.4187 |
2.7939 |
1.3926 |
2.4142 |
|
1.3951 |
4.0070 |
4.5306 |
2.1662 |
3.4094 |
1.0916 |
2.1639 |
| C6 |
2.7939 |
2.4187 |
2.4142 |
1.3926 |
1.3951 |
| 4.5306 |
4.0070 |
3.4094 |
2.1662 |
2.1639 |
1.0916 |
| Cl7 |
1.7369 |
2.7403 |
2.7055 |
4.0315 |
4.0070 |
4.5306 |
| 3.2044 |
2.8202 |
4.8862 |
4.8571 |
5.6222 |
| Cl8 |
2.7403 |
1.7369 |
4.0315 |
2.7055 |
4.5306 |
4.0070 |
3.2044 |
| 4.8862 |
2.8202 |
5.6222 |
4.8571 |
| H9 |
2.1460 |
3.4016 |
1.0906 |
3.8781 |
2.1662 |
3.4094 |
2.8202 |
4.8862 |
| 4.9685 |
2.4921 |
4.3177 |
| H10 |
3.4016 |
2.1460 |
3.8781 |
1.0906 |
3.4094 |
2.1662 |
4.8862 |
2.8202 |
4.9685 |
| 4.3177 |
2.4921 |
| H11 |
3.4043 |
3.8855 |
2.1516 |
3.4066 |
1.0916 |
2.1639 |
4.8571 |
5.6222 |
2.4921 |
4.3177 |
| 2.5022 |
| H12 |
3.8855 |
3.4043 |
3.4066 |
2.1516 |
2.1639 |
1.0916 |
5.6222 |
4.8571 |
4.3177 |
2.4921 |
2.5022 |
|
Maximum atom distance is 5.6222Å
between atoms Cl7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
119.741 |
|
C1 |
C2 |
Cl8 |
121.256 |
|
C1 |
C3 |
C5 |
120.260 |
|
C2 |
C1 |
C3 |
119.741 |
|
C2 |
C1 |
Cl7 |
121.256 |
|
C2 |
C4 |
C6 |
120.260 |
|
C3 |
C1 |
Cl7 |
119.002 |
|
C3 |
C5 |
C6 |
119.999 |
|
C4 |
C2 |
Cl8 |
119.002 |
|
C4 |
C6 |
C5 |
119.999 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
118.755 |
|
C2 |
C4 |
H10 |
118.755 |
|
C3 |
C5 |
H11 |
119.531 |
|
C4 |
C6 |
H12 |
119.531 |
|
C5 |
C3 |
H9 |
120.985 |
|
C5 |
C6 |
H12 |
120.470 |
|
C6 |
C4 |
H10 |
120.985 |
|
C6 |
C5 |
H11 |
120.470 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.