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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.
picture of 1,4-Dichlorobutane
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.