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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
B3PW91/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
1.4283 |
-3.1113 |
0.0000 |
|
-3.2152 |
1.1760 |
0.0000 |
| Cl2 |
-1.4283 |
3.1113 |
0.0000 |
|
3.2152 |
-1.1760 |
0.0000 |
| C3 |
-1.4164 |
1.3149 |
0.0000 |
|
1.4235 |
-1.3072 |
0.0000 |
| C4 |
1.4164 |
-1.3149 |
0.0000 |
|
-1.4235 |
1.3072 |
0.0000 |
| C5 |
0.0000 |
0.7664 |
0.0000 |
|
0.7640 |
0.0610 |
0.0000 |
| C6 |
0.0000 |
-0.7664 |
0.0000 |
|
-0.7640 |
-0.0610 |
0.0000 |
| H7 |
-1.9707 |
1.0030 |
0.8878 |
|
1.1567 |
-1.8845 |
0.8878 |
| H8 |
-1.9707 |
1.0030 |
-0.8878 |
|
1.1567 |
-1.8845 |
-0.8878 |
| H9 |
1.9707 |
-1.0030 |
-0.8878 |
|
-1.1567 |
1.8845 |
-0.8878 |
| H10 |
1.9707 |
-1.0030 |
0.8878 |
|
-1.1567 |
1.8845 |
0.8878 |
| H11 |
0.5317 |
1.1457 |
-0.8802 |
|
1.0997 |
0.6213 |
-0.8802 |
| H12 |
-0.5317 |
-1.1457 |
-0.8802 |
|
-1.0997 |
-0.6213 |
-0.8802 |
| H13 |
-0.5317 |
-1.1457 |
0.8802 |
|
-1.0997 |
-0.6213 |
0.8802 |
| H14 |
0.5317 |
1.1457 |
0.8802 |
|
1.0997 |
0.6213 |
0.8802 |
Atom - Atom Distances (Å)
| |
Cl1 |
Cl2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| Cl1 |
| 6.8471 |
5.2616 |
1.7965 |
4.1324 |
2.7457 |
5.4101 |
5.4101 |
2.3511 |
2.3511 |
4.4385 |
2.9121 |
2.9121 |
4.4385 |
| Cl2 |
6.8471 |
| 1.7965 |
5.2616 |
2.7457 |
4.1324 |
2.3511 |
2.3511 |
5.4101 |
5.4101 |
2.9121 |
4.4385 |
4.4385 |
2.9121 |
| C3 |
5.2616 |
1.7965 |
| 3.8653 |
1.5189 |
2.5176 |
1.0921 |
1.0921 |
4.1992 |
4.1992 |
2.1444 |
2.7589 |
2.7589 |
2.1444 |
| C4 |
1.7965 |
5.2616 |
3.8653 |
| 2.5176 |
1.5189 |
4.1992 |
4.1992 |
1.0921 |
1.0921 |
2.7589 |
2.1444 |
2.1444 |
2.7589 |
| C5 |
4.1324 |
2.7457 |
1.5189 |
2.5176 |
|
1.5328 |
2.1743 |
2.1743 |
2.7933 |
2.7933 |
1.0960 |
2.1710 |
2.1710 |
1.0960 |
| C6 |
2.7457 |
4.1324 |
2.5176 |
1.5189 |
1.5328 |
| 2.7933 |
2.7933 |
2.1743 |
2.1743 |
2.1710 |
1.0960 |
1.0960 |
2.1710 |
| H7 |
5.4101 |
2.3511 |
1.0921 |
4.1992 |
2.1743 |
2.7933 |
| 1.7756 |
4.7656 |
4.4224 |
3.0672 |
3.1326 |
2.5860 |
2.5064 |
| H8 |
5.4101 |
2.3511 |
1.0921 |
4.1992 |
2.1743 |
2.7933 |
1.7756 |
| 4.4224 |
4.7656 |
2.5064 |
2.5860 |
3.1326 |
3.0672 |
| H9 |
2.3511 |
5.4101 |
4.1992 |
1.0921 |
2.7933 |
2.1743 |
4.7656 |
4.4224 |
| 1.7756 |
2.5860 |
2.5064 |
3.0672 |
3.1326 |
| H10 |
2.3511 |
5.4101 |
4.1992 |
1.0921 |
2.7933 |
2.1743 |
4.4224 |
4.7656 |
1.7756 |
| 3.1326 |
3.0672 |
2.5064 |
2.5860 |
| H11 |
4.4385 |
2.9121 |
2.1444 |
2.7589 |
1.0960 |
2.1710 |
3.0672 |
2.5064 |
2.5860 |
3.1326 |
| 2.5261 |
3.0789 |
1.7603 |
| H12 |
2.9121 |
4.4385 |
2.7589 |
2.1444 |
2.1710 |
1.0960 |
3.1326 |
2.5860 |
2.5064 |
3.0672 |
2.5261 |
| 1.7603 |
3.0789 |
| H13 |
2.9121 |
4.4385 |
2.7589 |
2.1444 |
2.1710 |
1.0960 |
2.5860 |
3.1326 |
3.0672 |
2.5064 |
3.0789 |
1.7603 |
| 2.5261 |
| H14 |
4.4385 |
2.9121 |
2.1444 |
2.7589 |
1.0960 |
2.1710 |
2.5064 |
3.0672 |
3.1326 |
2.5860 |
1.7603 |
3.0789 |
2.5261 |
|
Maximum atom distance is 6.8471Å
between atoms Cl1 and Cl2.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C4 |
C6 |
111.546 |
|
Cl2 |
C3 |
C5 |
111.546 |
|
C3 |
C5 |
C6 |
111.167 |
|
C4 |
C6 |
C5 |
111.167 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C4 |
H9 |
106.394 |
|
Cl1 |
C4 |
H10 |
106.394 |
|
Cl2 |
C3 |
H7 |
106.394 |
|
Cl2 |
C3 |
H8 |
106.394 |
|
C3 |
C5 |
H11 |
109.114 |
|
C3 |
C5 |
H14 |
109.114 |
|
C4 |
C6 |
H12 |
109.114 |
|
C4 |
C6 |
H13 |
109.114 |
|
C5 |
C3 |
H7 |
111.724 |
|
C5 |
C3 |
H8 |
111.724 |
|
C5 |
C6 |
H12 |
110.245 |
|
C5 |
C6 |
H13 |
110.245 |
|
C6 |
C4 |
H9 |
111.724 |
|
C6 |
C4 |
H10 |
111.724 |
|
C6 |
C5 |
H11 |
110.245 |
|
C6 |
C5 |
H14 |
110.245 |
|
H7 |
C3 |
H8 |
108.768 |
|
H9 |
C4 |
H10 |
108.768 |
|
H11 |
C5 |
H14 |
106.848 |
|
H12 |
C6 |
H13 |
106.848 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.