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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.
picture of 1,4-Dichlorobutane
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.