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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

B3LYP/CEP-31G*


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 1.4584 -3.1547 0.0000   -2.1813 2.7058 0.0000
Cl2 -1.4584 3.1547 0.0000   2.1813 -2.7058 0.0000
C3 -1.4411 1.3185 0.0000   0.5430 -1.8762 0.0000
C4 1.4411 -1.3185 0.0000   -0.5430 1.8762 0.0000
C5 0.0000 0.7771 0.0000   0.6966 -0.3445 0.0000
C6 0.0000 -0.7771 0.0000   -0.6966 0.3445 0.0000
H7 -1.9966 1.0086 0.8970   0.0189 -2.2368 0.8970
H8 -1.9966 1.0086 -0.8970   0.0189 -2.2368 -0.8970
H9 1.9966 -1.0086 -0.8970   -0.0189 2.2368 -0.8970
H10 1.9966 -1.0086 0.8970   -0.0189 2.2368 0.8970
H11 0.5304 1.1608 -0.8888   1.2757 -0.0392 -0.8888
H12 -0.5304 -1.1608 -0.8888   -1.2757 0.0392 -0.8888
H13 -0.5304 -1.1608 0.8888   -1.2757 0.0392 0.8888
H14 0.5304 1.1608 0.8888   1.2757 -0.0392 0.8888
Atom - Atom Distances (Å)
  Cl1 Cl2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
Cl1 6.9511 5.3307 1.8363 4.1936 2.7893 5.4841 5.4841 2.3876 2.3876 4.5028 2.9531 2.9531 4.5028
Cl2 6.9511 1.8363 5.3307 2.7893 4.1936 2.3876 2.3876 5.4841 5.4841 2.9531 4.5028 4.5028 2.9531
C3 5.3307 1.8363 3.9065 1.5394 2.5433 1.0997 1.0997 4.2471 4.2471 2.1683 2.7868 2.7868 2.1683
C4 1.8363 5.3307 3.9065 2.5433 1.5394 4.2471 4.2471 1.0997 1.0997 2.7868 2.1683 2.1683 2.7868
C5 4.1936 2.7893 1.5394 2.5433 1.5543 2.2011 2.2011 2.8249 2.8249 1.1038 2.1970 2.1970 1.1038
C6 2.7893 4.1936 2.5433 1.5394 1.5543 2.8249 2.8249 2.2011 2.2011 2.1970 1.1038 1.1038 2.1970
H7 5.4841 2.3876 1.0997 4.2471 2.2011 2.8249 1.7941 4.8202 4.4738 3.0981 3.1694 2.6184 2.5316
H8 5.4841 2.3876 1.0997 4.2471 2.2011 2.8249 1.7941 4.4738 4.8202 2.5316 2.6184 3.1694 3.0981
H9 2.3876 5.4841 4.2471 1.0997 2.8249 2.2011 4.8202 4.4738 1.7941 2.6184 2.5316 3.0981 3.1694
H10 2.3876 5.4841 4.2471 1.0997 2.8249 2.2011 4.4738 4.8202 1.7941 3.1694 3.0981 2.5316 2.6184
H11 4.5028 2.9531 2.1683 2.7868 1.1038 2.1970 3.0981 2.5316 2.6184 3.1694 2.5525 3.1104 1.7775
H12 2.9531 4.5028 2.7868 2.1683 2.1970 1.1038 3.1694 2.6184 2.5316 3.0981 2.5525 1.7775 3.1104
H13 2.9531 4.5028 2.7868 2.1683 2.1970 1.1038 2.6184 3.1694 3.0981 2.5316 3.1104 1.7775 2.5525
H14 4.5028 2.9531 2.1683 2.7868 1.1038 2.1970 2.5316 3.0981 3.1694 2.6184 1.7775 3.1104 2.5525
Maximum atom distance is 6.9511Å 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 111.131 Cl2 C3 C5 111.131
C3 C5 C6 110.590 C4 C6 C5 110.590
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C4 H9 106.083 Cl1 C4 H10 106.083
Cl2 C3 H7 106.083 Cl2 C3 H8 106.083
C3 C5 H11 109.121 C3 C5 H14 109.121
C4 C6 H12 109.121 C4 C6 H13 109.121
C5 C3 H7 111.951 C5 C3 H8 111.951
C5 C6 H12 110.341 C5 C6 H13 110.341
C6 C4 H9 111.951 C6 C4 H10 111.951
C6 C5 H11 110.341 C6 C5 H14 110.341
H7 C3 H8 109.312 H9 C4 H10 109.312
H11 C5 H14 107.253 H12 C6 H13 107.253

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