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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

B97D3/aug-cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.4006 -3.4204 0.0000   -3.3765 -0.6772 0.0000
Cl2 0.4006 3.4204 0.0000   3.3765 0.6772 0.0000
C3 -0.5286 1.8579 0.0000   1.8947 -0.3759 0.0000
C4 0.5286 -1.8579 0.0000   -1.8947 0.3759 0.0000
C5 0.4006 0.6558 0.0000   0.6211 0.4526 0.0000
C6 -0.4006 -0.6558 0.0000   -0.6211 -0.4526 0.0000
H7 -1.1606 1.8823 0.8895   1.9704 -1.0038 0.8895
H8 -1.1606 1.8823 -0.8895   1.9704 -1.0038 -0.8895
H9 1.1606 -1.8823 -0.8895   -1.9704 1.0038 -0.8895
H10 1.1606 -1.8823 0.8895   -1.9704 1.0038 0.8895
H11 1.0508 0.7013 -0.8808   0.6136 1.1043 -0.8808
H12 -1.0508 -0.7013 -0.8808   -0.6136 -1.1043 -0.8808
H13 -1.0508 -0.7013 0.8808   -0.6136 -1.1043 0.8808
H14 1.0508 0.7013 0.8808   0.6136 1.1043 0.8808
Atom - Atom Distances (Å)
  Cl1 Cl2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
Cl1 6.8875 5.2798 1.8179 4.1542 2.7646 5.4302 5.4302 2.3652 2.3652 4.4576 2.9312 2.9312 4.4576
Cl2 6.8875 1.8179 5.2798 2.7646 4.1542 2.3652 2.3652 5.4302 5.4302 2.9312 4.4576 4.4576 2.9312
C3 5.2798 1.8179 3.8633 1.5194 2.5169 1.0915 1.0915 4.1993 4.1993 2.1467 2.7564 2.7564 2.1467
C4 1.8179 5.2798 3.8633 2.5169 1.5194 4.1993 4.1993 1.0915 1.0915 2.7564 2.1467 2.1467 2.7564
C5 4.1542 2.7646 1.5194 2.5169 1.5369 2.1756 2.1756 2.7948 2.7948 1.0957 2.1735 2.1735 1.0957
C6 2.7646 4.1542 2.5169 1.5194 1.5369 2.7948 2.7948 2.1756 2.1756 2.1735 1.0957 1.0957 2.1735
H7 5.4302 2.3652 1.0915 4.1993 2.1756 2.7948 1.7791 4.7671 4.4227 3.0691 3.1339 2.5859 2.5070
H8 5.4302 2.3652 1.0915 4.1993 2.1756 2.7948 1.7791 4.4227 4.7671 2.5070 2.5859 3.1339 3.0691
H9 2.3652 5.4302 4.1993 1.0915 2.7948 2.1756 4.7671 4.4227 1.7791 2.5859 2.5070 3.0691 3.1339
H10 2.3652 5.4302 4.1993 1.0915 2.7948 2.1756 4.4227 4.7671 1.7791 3.1339 3.0691 2.5070 2.5859
H11 4.4576 2.9312 2.1467 2.7564 1.0957 2.1735 3.0691 2.5070 2.5859 3.1339 2.5266 3.0801 1.7616
H12 2.9312 4.4576 2.7564 2.1467 2.1735 1.0957 3.1339 2.5859 2.5070 3.0691 2.5266 1.7616 3.0801
H13 2.9312 4.4576 2.7564 2.1467 2.1735 1.0957 2.5859 3.1339 3.0691 2.5070 3.0801 1.7616 2.5266
H14 4.4576 2.9312 2.1467 2.7564 1.0957 2.1735 2.5070 3.0691 3.1339 2.5859 1.7616 3.0801 2.5266
Maximum atom distance is 6.8875Å 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 111.555 Cl2 C3 C5 111.555
C3 C5 C6 110.875 C4 C6 C5 110.875
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C4 H9 106.066 Cl1 C4 H10 106.066
Cl2 C3 H7 106.066 Cl2 C3 H8 106.066
C3 C5 H11 109.272 C3 C5 H14 109.272
C4 C6 H12 109.272 C4 C6 H13 109.272
C5 C3 H7 111.829 C5 C3 H8 111.829
C5 C6 H12 110.168 C5 C6 H13 110.168
C6 C4 H9 111.829 C6 C4 H10 111.829
C6 C5 H11 110.168 C6 C5 H14 110.168
H7 C3 H8 109.173 H9 C4 H10 109.173
H11 C5 H14 107.000 H12 C6 H13 107.000

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.