|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
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
B3LYP/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 |
2.0767 |
|
2.0767 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2116 |
1.3906 |
|
1.3906 |
0.0000 |
1.2116 |
| C3 |
0.0000 |
-1.2116 |
1.3906 |
|
1.3906 |
0.0000 |
-1.2116 |
| C4 |
0.0000 |
1.1932 |
-0.0000 |
|
-0.0000 |
0.0000 |
1.1932 |
| C5 |
0.0000 |
-1.1932 |
-0.0000 |
|
-0.0000 |
0.0000 |
-1.1932 |
| C6 |
0.0000 |
0.0000 |
-0.7149 |
|
-0.7149 |
0.0000 |
0.0000 |
| Cl7 |
0.0000 |
2.7117 |
-0.8843 |
|
-0.8843 |
0.0000 |
2.7117 |
| Cl8 |
0.0000 |
-2.7117 |
-0.8843 |
|
-0.8843 |
0.0000 |
-2.7117 |
| H9 |
0.0000 |
0.0000 |
3.1603 |
|
3.1603 |
0.0000 |
0.0000 |
| H10 |
0.0000 |
2.1540 |
1.9215 |
|
1.9215 |
0.0000 |
2.1540 |
| H11 |
0.0000 |
-2.1540 |
1.9215 |
|
1.9215 |
0.0000 |
-2.1540 |
| 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 |
|
1.3923 |
1.3923 |
2.3951 |
2.3951 |
2.7916 |
4.0150 |
4.0150 |
1.0836 |
2.1596 |
2.1596 |
3.8724 |
| C2 |
1.3923 |
| 2.4231 |
1.3907 |
2.7779 |
2.4292 |
2.7250 |
4.5350 |
2.1447 |
1.0817 |
3.4072 |
3.4089 |
| C3 |
1.3923 |
2.4231 |
| 2.7779 |
1.3907 |
2.4292 |
4.5350 |
2.7250 |
2.1447 |
3.4072 |
1.0817 |
3.4089 |
| C4 |
2.3951 |
1.3907 |
2.7779 |
| 2.3865 |
1.3910 |
1.7571 |
4.0038 |
3.3780 |
2.1484 |
3.8596 |
2.1560 |
| C5 |
2.3951 |
2.7779 |
1.3907 |
2.3865 |
|
1.3910 |
4.0038 |
1.7571 |
3.3780 |
3.8596 |
2.1484 |
2.1560 |
| C6 |
2.7916 |
2.4292 |
2.4292 |
1.3910 |
1.3910 |
| 2.7169 |
2.7169 |
3.8752 |
3.4045 |
3.4045 |
1.0808 |
| Cl7 |
4.0150 |
2.7250 |
4.5350 |
1.7571 |
4.0038 |
2.7169 |
| 5.4233 |
4.8694 |
2.8607 |
5.6167 |
2.8607 |
| Cl8 |
4.0150 |
4.5350 |
2.7250 |
4.0038 |
1.7571 |
2.7169 |
5.4233 |
| 4.8694 |
5.6167 |
2.8607 |
2.8607 |
| H9 |
1.0836 |
2.1447 |
2.1447 |
3.3780 |
3.3780 |
3.8752 |
4.8694 |
4.8694 |
| 2.4848 |
2.4848 |
4.9560 |
| H10 |
2.1596 |
1.0817 |
3.4072 |
2.1484 |
3.8596 |
3.4045 |
2.8607 |
5.6167 |
2.4848 |
| 4.3081 |
4.2962 |
| H11 |
2.1596 |
3.4072 |
1.0817 |
3.8596 |
2.1484 |
3.4045 |
5.6167 |
2.8607 |
2.4848 |
4.3081 |
| 4.2962 |
| H12 |
3.8724 |
3.4089 |
3.4089 |
2.1560 |
2.1560 |
1.0808 |
2.8607 |
2.8607 |
4.9560 |
4.2962 |
4.2962 |
|
Maximum atom distance is 5.6167Å
between atoms Cl7 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
118.767 |
|
C1 |
C3 |
C5 |
118.767 |
|
C2 |
C1 |
C3 |
120.957 |
|
C2 |
C4 |
C6 |
121.681 |
|
C2 |
C4 |
Cl7 |
119.460 |
|
C3 |
C5 |
C6 |
121.681 |
|
C3 |
C5 |
Cl8 |
119.460 |
|
C4 |
C6 |
C5 |
118.148 |
|
C6 |
C4 |
Cl7 |
118.860 |
|
C6 |
C5 |
Cl8 |
118.860 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H10 |
121.085 |
|
C1 |
C3 |
H11 |
121.085 |
|
C2 |
C1 |
H9 |
119.521 |
|
C3 |
C1 |
H9 |
119.521 |
|
C4 |
C2 |
H10 |
120.148 |
|
C4 |
C6 |
H12 |
120.926 |
|
C5 |
C3 |
H11 |
120.148 |
|
C5 |
C6 |
H12 |
120.926 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.