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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
HSEh1PBE/6-31+G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.4061 |
-3.4054 |
0.0000 |
|
-3.3614 |
-0.6799 |
0.0000 |
| Cl2 |
0.4061 |
3.4054 |
0.0000 |
|
3.3614 |
0.6799 |
0.0000 |
| C3 |
-0.5095 |
1.8728 |
0.0000 |
|
1.9079 |
-0.3565 |
0.0000 |
| C4 |
0.5095 |
-1.8728 |
0.0000 |
|
-1.9079 |
0.3565 |
0.0000 |
| C5 |
0.4061 |
0.6540 |
0.0000 |
|
0.6191 |
0.4576 |
0.0000 |
| C6 |
-0.4061 |
-0.6540 |
0.0000 |
|
-0.6191 |
-0.4576 |
0.0000 |
| H7 |
-1.1471 |
1.8762 |
0.8869 |
|
1.9628 |
-0.9918 |
0.8869 |
| H8 |
-1.1471 |
1.8762 |
-0.8869 |
|
1.9628 |
-0.9918 |
-0.8869 |
| H9 |
1.1471 |
-1.8762 |
-0.8869 |
|
-1.9628 |
0.9918 |
-0.8869 |
| H10 |
1.1471 |
-1.8762 |
0.8869 |
|
-1.9628 |
0.9918 |
0.8869 |
| H11 |
1.0485 |
0.6985 |
-0.8861 |
|
0.6115 |
1.1015 |
-0.8861 |
| H12 |
-1.0485 |
-0.6985 |
-0.8861 |
|
-0.6115 |
-1.1015 |
-0.8861 |
| H13 |
-1.0485 |
-0.6985 |
0.8861 |
|
-0.6115 |
-1.1015 |
0.8861 |
| H14 |
1.0485 |
0.6985 |
0.8861 |
|
0.6115 |
1.1015 |
0.8861 |
Atom - Atom Distances (Å)
| |
Cl1 |
Cl2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| Cl1 |
| 6.8590 |
5.2792 |
1.7852 |
4.1399 |
2.7514 |
5.4066 |
5.4066 |
2.3532 |
2.3532 |
4.4433 |
2.9198 |
2.9198 |
4.4433 |
| Cl2 |
6.8590 |
| 1.7852 |
5.2792 |
2.7514 |
4.1399 |
2.3532 |
2.3532 |
5.4066 |
5.4066 |
2.9198 |
4.4433 |
4.4433 |
2.9198 |
| C3 |
5.2792 |
1.7852 |
| 3.8818 |
1.5244 |
2.5290 |
1.0924 |
1.0924 |
4.1936 |
4.1936 |
2.1428 |
2.7727 |
2.7727 |
2.1428 |
| C4 |
1.7852 |
5.2792 |
3.8818 |
| 2.5290 |
1.5244 |
4.1936 |
4.1936 |
1.0924 |
1.0924 |
2.7727 |
2.1428 |
2.1428 |
2.7727 |
| C5 |
4.1399 |
2.7514 |
1.5244 |
2.5290 |
|
1.5397 |
2.1663 |
2.1663 |
2.7817 |
2.7817 |
1.0954 |
2.1750 |
2.1750 |
1.0954 |
| C6 |
2.7514 |
4.1399 |
2.5290 |
1.5244 |
1.5397 |
| 2.7817 |
2.7817 |
2.1663 |
2.1663 |
2.1750 |
1.0954 |
1.0954 |
2.1750 |
| H7 |
5.4066 |
2.3532 |
1.0924 |
4.1936 |
2.1663 |
2.7817 |
| 1.7739 |
4.7425 |
4.3982 |
3.0580 |
3.1277 |
2.5766 |
2.4916 |
| H8 |
5.4066 |
2.3532 |
1.0924 |
4.1936 |
2.1663 |
2.7817 |
1.7739 |
| 4.3982 |
4.7425 |
2.4916 |
2.5766 |
3.1277 |
3.0580 |
| H9 |
2.3532 |
5.4066 |
4.1936 |
1.0924 |
2.7817 |
2.1663 |
4.7425 |
4.3982 |
| 1.7739 |
2.5766 |
2.4916 |
3.0580 |
3.1277 |
| H10 |
2.3532 |
5.4066 |
4.1936 |
1.0924 |
2.7817 |
2.1663 |
4.3982 |
4.7425 |
1.7739 |
| 3.1277 |
3.0580 |
2.4916 |
2.5766 |
| H11 |
4.4433 |
2.9198 |
2.1428 |
2.7727 |
1.0954 |
2.1750 |
3.0580 |
2.4916 |
2.5766 |
3.1277 |
| 2.5198 |
3.0806 |
1.7722 |
| H12 |
2.9198 |
4.4433 |
2.7727 |
2.1428 |
2.1750 |
1.0954 |
3.1277 |
2.5766 |
2.4916 |
3.0580 |
2.5198 |
| 1.7722 |
3.0806 |
| H13 |
2.9198 |
4.4433 |
2.7727 |
2.1428 |
2.1750 |
1.0954 |
2.5766 |
3.1277 |
3.0580 |
2.4916 |
3.0806 |
1.7722 |
| 2.5198 |
| H14 |
4.4433 |
2.9198 |
2.1428 |
2.7727 |
1.0954 |
2.1750 |
2.4916 |
3.0580 |
3.1277 |
2.5766 |
1.7722 |
3.0806 |
2.5198 |
|
Maximum atom distance is 6.8590Å
between atoms Cl1 and Cl2.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C4 |
C6 |
112.230 |
|
Cl2 |
C3 |
C5 |
112.230 |
|
C3 |
C5 |
C6 |
111.250 |
|
C4 |
C6 |
C5 |
111.250 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C4 |
H9 |
107.260 |
|
Cl1 |
C4 |
H10 |
107.260 |
|
Cl2 |
C3 |
H7 |
107.260 |
|
Cl2 |
C3 |
H8 |
107.260 |
|
C3 |
C5 |
H11 |
108.649 |
|
C3 |
C5 |
H14 |
108.649 |
|
C4 |
C6 |
H12 |
108.649 |
|
C4 |
C6 |
H13 |
108.649 |
|
C5 |
C3 |
H7 |
110.675 |
|
C5 |
C3 |
H8 |
110.675 |
|
C5 |
C6 |
H12 |
110.114 |
|
C5 |
C6 |
H13 |
110.114 |
|
C6 |
C4 |
H9 |
110.675 |
|
C6 |
C4 |
H10 |
110.675 |
|
C6 |
C5 |
H11 |
110.114 |
|
C6 |
C5 |
H14 |
110.114 |
|
H7 |
C3 |
H8 |
108.574 |
|
H9 |
C4 |
H10 |
108.574 |
|
H11 |
C5 |
H14 |
107.984 |
|
H12 |
C6 |
H13 |
107.984 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.