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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

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.
picture of 1,4-Dichlorobutane
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.