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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 C4H8Cl2 (1,4-Dichlorobutane)
1Ag C2H
1910171554
InChI=1S/C4H8Cl2/c5-3-1-2-4-6/h1-4H2 INChIKey=KJDRSWPQXHESDQ-UHFFFAOYSA-N
B3LYP/CEP-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
1.4584 |
-3.1547 |
0.0000 |
|
-2.1813 |
2.7058 |
0.0000 |
| Cl2 |
-1.4584 |
3.1547 |
0.0000 |
|
2.1813 |
-2.7058 |
0.0000 |
| C3 |
-1.4411 |
1.3185 |
0.0000 |
|
0.5430 |
-1.8762 |
0.0000 |
| C4 |
1.4411 |
-1.3185 |
0.0000 |
|
-0.5430 |
1.8762 |
0.0000 |
| C5 |
0.0000 |
0.7771 |
0.0000 |
|
0.6966 |
-0.3445 |
0.0000 |
| C6 |
0.0000 |
-0.7771 |
0.0000 |
|
-0.6966 |
0.3445 |
0.0000 |
| H7 |
-1.9966 |
1.0086 |
0.8970 |
|
0.0189 |
-2.2368 |
0.8970 |
| H8 |
-1.9966 |
1.0086 |
-0.8970 |
|
0.0189 |
-2.2368 |
-0.8970 |
| H9 |
1.9966 |
-1.0086 |
-0.8970 |
|
-0.0189 |
2.2368 |
-0.8970 |
| H10 |
1.9966 |
-1.0086 |
0.8970 |
|
-0.0189 |
2.2368 |
0.8970 |
| H11 |
0.5304 |
1.1608 |
-0.8888 |
|
1.2757 |
-0.0392 |
-0.8888 |
| H12 |
-0.5304 |
-1.1608 |
-0.8888 |
|
-1.2757 |
0.0392 |
-0.8888 |
| H13 |
-0.5304 |
-1.1608 |
0.8888 |
|
-1.2757 |
0.0392 |
0.8888 |
| H14 |
0.5304 |
1.1608 |
0.8888 |
|
1.2757 |
-0.0392 |
0.8888 |
Atom - Atom Distances (Å)
| |
Cl1 |
Cl2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| Cl1 |
| 6.9511 |
5.3307 |
1.8363 |
4.1936 |
2.7893 |
5.4841 |
5.4841 |
2.3876 |
2.3876 |
4.5028 |
2.9531 |
2.9531 |
4.5028 |
| Cl2 |
6.9511 |
| 1.8363 |
5.3307 |
2.7893 |
4.1936 |
2.3876 |
2.3876 |
5.4841 |
5.4841 |
2.9531 |
4.5028 |
4.5028 |
2.9531 |
| C3 |
5.3307 |
1.8363 |
| 3.9065 |
1.5394 |
2.5433 |
1.0997 |
1.0997 |
4.2471 |
4.2471 |
2.1683 |
2.7868 |
2.7868 |
2.1683 |
| C4 |
1.8363 |
5.3307 |
3.9065 |
| 2.5433 |
1.5394 |
4.2471 |
4.2471 |
1.0997 |
1.0997 |
2.7868 |
2.1683 |
2.1683 |
2.7868 |
| C5 |
4.1936 |
2.7893 |
1.5394 |
2.5433 |
|
1.5543 |
2.2011 |
2.2011 |
2.8249 |
2.8249 |
1.1038 |
2.1970 |
2.1970 |
1.1038 |
| C6 |
2.7893 |
4.1936 |
2.5433 |
1.5394 |
1.5543 |
| 2.8249 |
2.8249 |
2.2011 |
2.2011 |
2.1970 |
1.1038 |
1.1038 |
2.1970 |
| H7 |
5.4841 |
2.3876 |
1.0997 |
4.2471 |
2.2011 |
2.8249 |
| 1.7941 |
4.8202 |
4.4738 |
3.0981 |
3.1694 |
2.6184 |
2.5316 |
| H8 |
5.4841 |
2.3876 |
1.0997 |
4.2471 |
2.2011 |
2.8249 |
1.7941 |
| 4.4738 |
4.8202 |
2.5316 |
2.6184 |
3.1694 |
3.0981 |
| H9 |
2.3876 |
5.4841 |
4.2471 |
1.0997 |
2.8249 |
2.2011 |
4.8202 |
4.4738 |
| 1.7941 |
2.6184 |
2.5316 |
3.0981 |
3.1694 |
| H10 |
2.3876 |
5.4841 |
4.2471 |
1.0997 |
2.8249 |
2.2011 |
4.4738 |
4.8202 |
1.7941 |
| 3.1694 |
3.0981 |
2.5316 |
2.6184 |
| H11 |
4.5028 |
2.9531 |
2.1683 |
2.7868 |
1.1038 |
2.1970 |
3.0981 |
2.5316 |
2.6184 |
3.1694 |
| 2.5525 |
3.1104 |
1.7775 |
| H12 |
2.9531 |
4.5028 |
2.7868 |
2.1683 |
2.1970 |
1.1038 |
3.1694 |
2.6184 |
2.5316 |
3.0981 |
2.5525 |
| 1.7775 |
3.1104 |
| H13 |
2.9531 |
4.5028 |
2.7868 |
2.1683 |
2.1970 |
1.1038 |
2.6184 |
3.1694 |
3.0981 |
2.5316 |
3.1104 |
1.7775 |
| 2.5525 |
| H14 |
4.5028 |
2.9531 |
2.1683 |
2.7868 |
1.1038 |
2.1970 |
2.5316 |
3.0981 |
3.1694 |
2.6184 |
1.7775 |
3.1104 |
2.5525 |
|
Maximum atom distance is 6.9511Å
between atoms Cl1 and Cl2.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C4 |
C6 |
111.131 |
|
Cl2 |
C3 |
C5 |
111.131 |
|
C3 |
C5 |
C6 |
110.590 |
|
C4 |
C6 |
C5 |
110.590 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C4 |
H9 |
106.083 |
|
Cl1 |
C4 |
H10 |
106.083 |
|
Cl2 |
C3 |
H7 |
106.083 |
|
Cl2 |
C3 |
H8 |
106.083 |
|
C3 |
C5 |
H11 |
109.121 |
|
C3 |
C5 |
H14 |
109.121 |
|
C4 |
C6 |
H12 |
109.121 |
|
C4 |
C6 |
H13 |
109.121 |
|
C5 |
C3 |
H7 |
111.951 |
|
C5 |
C3 |
H8 |
111.951 |
|
C5 |
C6 |
H12 |
110.341 |
|
C5 |
C6 |
H13 |
110.341 |
|
C6 |
C4 |
H9 |
111.951 |
|
C6 |
C4 |
H10 |
111.951 |
|
C6 |
C5 |
H11 |
110.341 |
|
C6 |
C5 |
H14 |
110.341 |
|
H7 |
C3 |
H8 |
109.312 |
|
H9 |
C4 |
H10 |
109.312 |
|
H11 |
C5 |
H14 |
107.253 |
|
H12 |
C6 |
H13 |
107.253 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.