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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
B2PLYP/3-21G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.6997 |
-0.0246 |
|
-0.0246 |
0.6997 |
0.0000 |
| C2 |
0.0000 |
-0.6997 |
-0.0246 |
|
-0.0246 |
-0.6997 |
0.0000 |
| C3 |
0.0000 |
1.3965 |
1.1875 |
|
1.1875 |
1.3965 |
0.0000 |
| C4 |
0.0000 |
-1.3965 |
1.1875 |
|
1.1875 |
-1.3965 |
0.0000 |
| C5 |
0.0000 |
0.6995 |
2.3969 |
|
2.3969 |
0.6995 |
0.0000 |
| C6 |
0.0000 |
-0.6995 |
2.3969 |
|
2.3969 |
-0.6995 |
0.0000 |
| Cl7 |
0.0000 |
1.6058 |
-1.5211 |
|
-1.5211 |
1.6058 |
0.0000 |
| Cl8 |
0.0000 |
-1.6058 |
-1.5211 |
|
-1.5211 |
-1.6058 |
0.0000 |
| H9 |
0.0000 |
2.4780 |
1.1690 |
|
1.1690 |
2.4780 |
0.0000 |
| H10 |
0.0000 |
-2.4780 |
1.1690 |
|
1.1690 |
-2.4780 |
0.0000 |
| H11 |
0.0000 |
1.2471 |
3.3302 |
|
3.3302 |
1.2471 |
0.0000 |
| H12 |
0.0000 |
-1.2471 |
3.3302 |
|
3.3302 |
-1.2471 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
Cl7 |
Cl8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
|
1.3994 |
1.3981 |
2.4215 |
2.4214 |
2.7966 |
1.7494 |
2.7486 |
2.1417 |
3.3945 |
3.3992 |
3.8788 |
| C2 |
1.3994 |
| 2.4215 |
1.3981 |
2.7966 |
2.4214 |
2.7486 |
1.7494 |
3.3945 |
2.1417 |
3.8788 |
3.3992 |
| C3 |
1.3981 |
2.4215 |
| 2.7931 |
1.3958 |
2.4199 |
2.7167 |
4.0436 |
1.0816 |
3.8746 |
2.1479 |
3.4030 |
| C4 |
2.4215 |
1.3981 |
2.7931 |
| 2.4199 |
1.3958 |
4.0436 |
2.7167 |
3.8746 |
1.0816 |
3.4030 |
2.1479 |
| C5 |
2.4214 |
2.7966 |
1.3958 |
2.4199 |
|
1.3990 |
4.0214 |
4.5458 |
2.1612 |
3.4065 |
1.0822 |
2.1589 |
| C6 |
2.7966 |
2.4214 |
2.4199 |
1.3958 |
1.3990 |
| 4.5458 |
4.0214 |
3.4065 |
2.1612 |
2.1589 |
1.0822 |
| Cl7 |
1.7494 |
2.7486 |
2.7167 |
4.0436 |
4.0214 |
4.5458 |
| 3.2116 |
2.8279 |
4.8902 |
4.8646 |
5.6280 |
| Cl8 |
2.7486 |
1.7494 |
4.0436 |
2.7167 |
4.5458 |
4.0214 |
3.2116 |
| 4.8902 |
2.8279 |
5.6280 |
4.8646 |
| H9 |
2.1417 |
3.3945 |
1.0816 |
3.8746 |
2.1612 |
3.4065 |
2.8279 |
4.8902 |
| 4.9560 |
2.4872 |
4.3067 |
| H10 |
3.3945 |
2.1417 |
3.8746 |
1.0816 |
3.4065 |
2.1612 |
4.8902 |
2.8279 |
4.9560 |
| 4.3067 |
2.4872 |
| H11 |
3.3992 |
3.8788 |
2.1479 |
3.4030 |
1.0822 |
2.1589 |
4.8646 |
5.6280 |
2.4872 |
4.3067 |
| 2.4943 |
| H12 |
3.8788 |
3.3992 |
3.4030 |
2.1479 |
2.1589 |
1.0822 |
5.6280 |
4.8646 |
4.3067 |
2.4872 |
2.4943 |
|
Maximum atom distance is 5.6280Å
between atoms Cl7 and H12.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
119.895 |
|
C1 |
C2 |
Cl8 |
121.194 |
|
C1 |
C3 |
C5 |
120.147 |
|
C2 |
C1 |
C3 |
119.895 |
|
C2 |
C1 |
Cl7 |
121.194 |
|
C2 |
C4 |
C6 |
120.147 |
|
C3 |
C1 |
Cl7 |
118.912 |
|
C3 |
C5 |
C6 |
119.958 |
|
C4 |
C2 |
Cl8 |
118.912 |
|
C4 |
C6 |
C5 |
119.958 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
118.912 |
|
C2 |
C4 |
H10 |
118.912 |
|
C3 |
C5 |
H11 |
119.642 |
|
C4 |
C6 |
H12 |
119.642 |
|
C5 |
C3 |
H9 |
120.941 |
|
C5 |
C6 |
H12 |
120.400 |
|
C6 |
C4 |
H10 |
120.941 |
|
C6 |
C5 |
H11 |
120.400 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.