|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C4H8Cl2 (1,4-Dichlorobutane)
1Ag C2H
1910171554
InChI=1S/C4H8Cl2/c5-3-1-2-4-6/h1-4H2 INChIKey=KJDRSWPQXHESDQ-UHFFFAOYSA-N
MP2/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| Cl1 |
-0.3998 |
-3.3830 |
0.0000 |
|
-3.2028 |
1.1606 |
0.0000 |
| Cl2 |
0.3998 |
3.3830 |
0.0000 |
|
3.2028 |
-1.1606 |
0.0000 |
| C3 |
-0.5294 |
1.8482 |
0.0000 |
|
1.4142 |
-1.3024 |
0.0000 |
| C4 |
0.5294 |
-1.8482 |
0.0000 |
|
-1.4142 |
1.3024 |
0.0000 |
| C5 |
0.3998 |
0.6515 |
0.0000 |
|
0.7616 |
0.0650 |
0.0000 |
| C6 |
-0.3998 |
-0.6515 |
0.0000 |
|
-0.7616 |
-0.0650 |
0.0000 |
| H7 |
-1.1614 |
1.8655 |
0.8892 |
|
1.1461 |
-1.8750 |
0.8892 |
| H8 |
-1.1614 |
1.8655 |
-0.8892 |
|
1.1461 |
-1.8750 |
-0.8892 |
| H9 |
1.1614 |
-1.8655 |
-0.8892 |
|
-1.1461 |
1.8750 |
-0.8892 |
| H10 |
1.1614 |
-1.8655 |
0.8892 |
|
-1.1461 |
1.8750 |
0.8892 |
| H11 |
1.0479 |
0.6985 |
-0.8818 |
|
1.0944 |
0.6231 |
-0.8818 |
| H12 |
-1.0479 |
-0.6985 |
-0.8818 |
|
-1.0944 |
-0.6231 |
-0.8818 |
| H13 |
-1.0479 |
-0.6985 |
0.8818 |
|
-1.0944 |
-0.6231 |
0.8818 |
| H14 |
1.0479 |
0.6985 |
0.8818 |
|
1.0944 |
0.6231 |
0.8818 |
Atom - Atom Distances (Å)
| |
Cl1 |
Cl2 |
C3 |
C4 |
C5 |
C6 |
H7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
| Cl1 |
| 6.8132 |
5.2329 |
1.7942 |
4.1130 |
2.7316 |
5.3775 |
5.3775 |
2.3518 |
2.3518 |
4.4195 |
2.8990 |
2.8990 |
4.4195 |
| Cl2 |
6.8132 |
| 1.7942 |
5.2329 |
2.7316 |
4.1130 |
2.3518 |
2.3518 |
5.3775 |
5.3775 |
2.8990 |
4.4195 |
4.4195 |
2.8990 |
| C3 |
5.2329 |
1.7942 |
| 3.8451 |
1.5151 |
2.5030 |
1.0910 |
1.0910 |
4.1763 |
4.1763 |
2.1418 |
2.7444 |
2.7444 |
2.1418 |
| C4 |
1.7942 |
5.2329 |
3.8451 |
| 2.5030 |
1.5151 |
4.1763 |
4.1763 |
1.0910 |
1.0910 |
2.7444 |
2.1418 |
2.1418 |
2.7444 |
| C5 |
4.1130 |
2.7316 |
1.5151 |
2.5030 |
|
1.5287 |
2.1684 |
2.1684 |
2.7759 |
2.7759 |
1.0953 |
2.1669 |
2.1669 |
1.0953 |
| C6 |
2.7316 |
4.1130 |
2.5030 |
1.5151 |
1.5287 |
| 2.7759 |
2.7759 |
2.1684 |
2.1684 |
2.1669 |
1.0953 |
1.0953 |
2.1669 |
| H7 |
5.3775 |
2.3518 |
1.0910 |
4.1763 |
2.1684 |
2.7759 |
| 1.7784 |
4.7412 |
4.3950 |
3.0625 |
3.1182 |
2.5665 |
2.4986 |
| H8 |
5.3775 |
2.3518 |
1.0910 |
4.1763 |
2.1684 |
2.7759 |
1.7784 |
| 4.3950 |
4.7412 |
2.4986 |
2.5665 |
3.1182 |
3.0625 |
| H9 |
2.3518 |
5.3775 |
4.1763 |
1.0910 |
2.7759 |
2.1684 |
4.7412 |
4.3950 |
| 1.7784 |
2.5665 |
2.4986 |
3.0625 |
3.1182 |
| H10 |
2.3518 |
5.3775 |
4.1763 |
1.0910 |
2.7759 |
2.1684 |
4.3950 |
4.7412 |
1.7784 |
| 3.1182 |
3.0625 |
2.4986 |
2.5665 |
| H11 |
4.4195 |
2.8990 |
2.1418 |
2.7444 |
1.0953 |
2.1669 |
3.0625 |
2.4986 |
2.5665 |
3.1182 |
| 2.5186 |
3.0747 |
1.7636 |
| H12 |
2.8990 |
4.4195 |
2.7444 |
2.1418 |
2.1669 |
1.0953 |
3.1182 |
2.5665 |
2.4986 |
3.0625 |
2.5186 |
| 1.7636 |
3.0747 |
| H13 |
2.8990 |
4.4195 |
2.7444 |
2.1418 |
2.1669 |
1.0953 |
2.5665 |
3.1182 |
3.0625 |
2.4986 |
3.0747 |
1.7636 |
| 2.5186 |
| H14 |
4.4195 |
2.8990 |
2.1418 |
2.7444 |
1.0953 |
2.1669 |
2.4986 |
3.0625 |
3.1182 |
2.5665 |
1.7636 |
3.0747 |
2.5186 |
|
Maximum atom distance is 6.8132Å
between atoms Cl1 and Cl2.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C4 |
C6 |
110.982 |
|
Cl2 |
C3 |
C5 |
110.982 |
|
C3 |
C5 |
C6 |
110.637 |
|
C4 |
C6 |
C5 |
110.637 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
Cl1 |
C4 |
H9 |
106.644 |
|
Cl1 |
C4 |
H10 |
106.644 |
|
Cl2 |
C3 |
H7 |
106.644 |
|
Cl2 |
C3 |
H8 |
106.644 |
|
C3 |
C5 |
H11 |
109.206 |
|
C3 |
C5 |
H14 |
109.206 |
|
C4 |
C6 |
H12 |
109.206 |
|
C4 |
C6 |
H13 |
109.206 |
|
C5 |
C3 |
H7 |
111.578 |
|
C5 |
C3 |
H8 |
111.578 |
|
C5 |
C6 |
H12 |
110.246 |
|
C5 |
C6 |
H13 |
110.246 |
|
C6 |
C4 |
H9 |
111.578 |
|
C6 |
C4 |
H10 |
111.578 |
|
C6 |
C5 |
H11 |
110.246 |
|
C6 |
C5 |
H14 |
110.246 |
|
H7 |
C3 |
H8 |
109.174 |
|
H9 |
C4 |
H10 |
109.174 |
|
H11 |
C5 |
H14 |
107.226 |
|
H12 |
C6 |
H13 |
107.226 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.