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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
B97D3/aug-cc-pVTZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.4006 |
-3.4204 |
0.0000 |
|
-3.3765 |
-0.6772 |
0.0000 |
| Cl2 |
0.4006 |
3.4204 |
0.0000 |
|
3.3765 |
0.6772 |
0.0000 |
| C3 |
-0.5286 |
1.8579 |
0.0000 |
|
1.8947 |
-0.3759 |
0.0000 |
| C4 |
0.5286 |
-1.8579 |
0.0000 |
|
-1.8947 |
0.3759 |
0.0000 |
| C5 |
0.4006 |
0.6558 |
0.0000 |
|
0.6211 |
0.4526 |
0.0000 |
| C6 |
-0.4006 |
-0.6558 |
0.0000 |
|
-0.6211 |
-0.4526 |
0.0000 |
| H7 |
-1.1606 |
1.8823 |
0.8895 |
|
1.9704 |
-1.0038 |
0.8895 |
| H8 |
-1.1606 |
1.8823 |
-0.8895 |
|
1.9704 |
-1.0038 |
-0.8895 |
| H9 |
1.1606 |
-1.8823 |
-0.8895 |
|
-1.9704 |
1.0038 |
-0.8895 |
| H10 |
1.1606 |
-1.8823 |
0.8895 |
|
-1.9704 |
1.0038 |
0.8895 |
| H11 |
1.0508 |
0.7013 |
-0.8808 |
|
0.6136 |
1.1043 |
-0.8808 |
| H12 |
-1.0508 |
-0.7013 |
-0.8808 |
|
-0.6136 |
-1.1043 |
-0.8808 |
| H13 |
-1.0508 |
-0.7013 |
0.8808 |
|
-0.6136 |
-1.1043 |
0.8808 |
| H14 |
1.0508 |
0.7013 |
0.8808 |
|
0.6136 |
1.1043 |
0.8808 |
Atom - Atom Distances (Å)
| |
Cl1 |
Cl2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| Cl1 |
| 6.8875 |
5.2798 |
1.8179 |
4.1542 |
2.7646 |
5.4302 |
5.4302 |
2.3652 |
2.3652 |
4.4576 |
2.9312 |
2.9312 |
4.4576 |
| Cl2 |
6.8875 |
| 1.8179 |
5.2798 |
2.7646 |
4.1542 |
2.3652 |
2.3652 |
5.4302 |
5.4302 |
2.9312 |
4.4576 |
4.4576 |
2.9312 |
| C3 |
5.2798 |
1.8179 |
| 3.8633 |
1.5194 |
2.5169 |
1.0915 |
1.0915 |
4.1993 |
4.1993 |
2.1467 |
2.7564 |
2.7564 |
2.1467 |
| C4 |
1.8179 |
5.2798 |
3.8633 |
| 2.5169 |
1.5194 |
4.1993 |
4.1993 |
1.0915 |
1.0915 |
2.7564 |
2.1467 |
2.1467 |
2.7564 |
| C5 |
4.1542 |
2.7646 |
1.5194 |
2.5169 |
|
1.5369 |
2.1756 |
2.1756 |
2.7948 |
2.7948 |
1.0957 |
2.1735 |
2.1735 |
1.0957 |
| C6 |
2.7646 |
4.1542 |
2.5169 |
1.5194 |
1.5369 |
| 2.7948 |
2.7948 |
2.1756 |
2.1756 |
2.1735 |
1.0957 |
1.0957 |
2.1735 |
| H7 |
5.4302 |
2.3652 |
1.0915 |
4.1993 |
2.1756 |
2.7948 |
| 1.7791 |
4.7671 |
4.4227 |
3.0691 |
3.1339 |
2.5859 |
2.5070 |
| H8 |
5.4302 |
2.3652 |
1.0915 |
4.1993 |
2.1756 |
2.7948 |
1.7791 |
| 4.4227 |
4.7671 |
2.5070 |
2.5859 |
3.1339 |
3.0691 |
| H9 |
2.3652 |
5.4302 |
4.1993 |
1.0915 |
2.7948 |
2.1756 |
4.7671 |
4.4227 |
| 1.7791 |
2.5859 |
2.5070 |
3.0691 |
3.1339 |
| H10 |
2.3652 |
5.4302 |
4.1993 |
1.0915 |
2.7948 |
2.1756 |
4.4227 |
4.7671 |
1.7791 |
| 3.1339 |
3.0691 |
2.5070 |
2.5859 |
| H11 |
4.4576 |
2.9312 |
2.1467 |
2.7564 |
1.0957 |
2.1735 |
3.0691 |
2.5070 |
2.5859 |
3.1339 |
| 2.5266 |
3.0801 |
1.7616 |
| H12 |
2.9312 |
4.4576 |
2.7564 |
2.1467 |
2.1735 |
1.0957 |
3.1339 |
2.5859 |
2.5070 |
3.0691 |
2.5266 |
| 1.7616 |
3.0801 |
| H13 |
2.9312 |
4.4576 |
2.7564 |
2.1467 |
2.1735 |
1.0957 |
2.5859 |
3.1339 |
3.0691 |
2.5070 |
3.0801 |
1.7616 |
| 2.5266 |
| H14 |
4.4576 |
2.9312 |
2.1467 |
2.7564 |
1.0957 |
2.1735 |
2.5070 |
3.0691 |
3.1339 |
2.5859 |
1.7616 |
3.0801 |
2.5266 |
|
Maximum atom distance is 6.8875Å
between atoms Cl1 and Cl2.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C4 |
C6 |
111.555 |
|
Cl2 |
C3 |
C5 |
111.555 |
|
C3 |
C5 |
C6 |
110.875 |
|
C4 |
C6 |
C5 |
110.875 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C4 |
H9 |
106.066 |
|
Cl1 |
C4 |
H10 |
106.066 |
|
Cl2 |
C3 |
H7 |
106.066 |
|
Cl2 |
C3 |
H8 |
106.066 |
|
C3 |
C5 |
H11 |
109.272 |
|
C3 |
C5 |
H14 |
109.272 |
|
C4 |
C6 |
H12 |
109.272 |
|
C4 |
C6 |
H13 |
109.272 |
|
C5 |
C3 |
H7 |
111.829 |
|
C5 |
C3 |
H8 |
111.829 |
|
C5 |
C6 |
H12 |
110.168 |
|
C5 |
C6 |
H13 |
110.168 |
|
C6 |
C4 |
H9 |
111.829 |
|
C6 |
C4 |
H10 |
111.829 |
|
C6 |
C5 |
H11 |
110.168 |
|
C6 |
C5 |
H14 |
110.168 |
|
H7 |
C3 |
H8 |
109.173 |
|
H9 |
C4 |
H10 |
109.173 |
|
H11 |
C5 |
H14 |
107.000 |
|
H12 |
C6 |
H13 |
107.000 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.