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Geometry for C6H10 (2,4-Hexadiene, (Z,Z)-) 1A' CS

1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3/b5-3-,6-4- INChIKey=APPOKADJQUIAHP-GLIMQPGKSA-N

LSDA/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -0.2911 -2.7474 0.0000   -2.7589 -0.1465 0.0000
C2 0.3173 -1.8329 0.0000   -1.8138 0.4130 0.0000
H3 -1.4155 -0.6524 0.0000   -0.7258 -1.3793 0.0000
C4 -0.3173 -0.6458 0.0000   -0.6616 -0.2830 0.0000
H5 1.4155 0.6524 0.0000   0.7258 1.3793 0.0000
C6 0.3173 0.6458 0.0000   0.6616 0.2830 0.0000
H7 0.2911 2.7474 0.0000   2.7589 0.1465 0.0000
C8 -0.3173 1.8329 0.0000   1.8138 -0.4130 0.0000
H9 -2.3482 1.0921 0.0000   0.9674 -2.4022 0.0000
H10 -2.1055 2.6246 0.8886   2.5105 -2.2403 0.8886
H11 -2.1055 2.6246 -0.8886   2.5105 -2.2403 -0.8886
C12 -1.7904 2.0435 0.0000   1.9467 -1.8952 0.0000
H13 2.3482 -1.0921 0.0000   -0.9674 2.4022 0.0000
H14 2.1055 -2.6246 0.8886   -2.5105 2.2403 0.8886
H15 2.1055 -2.6246 -0.8886   -2.5105 2.2403 -0.8886
C16 1.7904 -2.0435 0.0000   -1.9467 1.8952 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 C6 H7 C8 H9 H10 H11 C12 H13 H14 H15 C16
H1 1.0984 2.3777 2.1018 3.8041 3.4474 5.5256 4.5804 4.3559 5.7394 5.7394 5.0201 3.1154 2.5590 2.5590 2.1973
C2 1.0984 2.0967 1.3461 2.7172 2.4788 4.5804 3.7204 3.9573 5.1506 5.1506 4.4124 2.1618 2.1481 2.1481 1.4881
H3 2.3777 2.0967 1.0983 3.1173 2.1652 3.8041 2.7172 1.9782 3.4647 3.4647 2.7218 3.7893 4.1324 4.1324 3.4948
C4 2.1018 1.3461 1.0983 2.1652 1.4391 3.4474 2.4788 2.6730 3.8318 3.8318 3.0664 2.7025 3.2519 3.2519 2.5290
H5 3.8041 2.7172 3.1173 2.1652 1.0983 2.3777 2.0967 3.7893 4.1324 4.1324 3.4948 1.9782 3.4647 3.4647 2.7218
C6 3.4474 2.4788 2.1652 1.4391 1.0983 2.1018 1.3461 2.7025 3.2519 3.2519 2.5290 2.6730 3.8318 3.8318 3.0664
H7 5.5256 4.5804 3.8041 3.4474 2.3777 2.1018 1.0984 3.1154 2.5590 2.5590 2.1973 4.3559 5.7394 5.7394 5.0201
C8 4.5804 3.7204 2.7172 2.4788 2.0967 1.3461 1.0984 2.1618 2.1481 2.1481 1.4881 3.9573 5.1506 5.1506 4.4124
H9 4.3559 3.9573 1.9782 2.6730 3.7893 2.7025 3.1154 2.1618 1.7880 1.7880 1.1028 5.1794 5.8684 5.8684 5.1923
H10 5.7394 5.1506 3.4647 3.8318 4.1324 3.2519 2.5590 2.1481 1.7880 1.7773 1.1075 5.8684 6.7295 6.9602 6.1448
H11 5.7394 5.1506 3.4647 3.8318 4.1324 3.2519 2.5590 2.1481 1.7880 1.7773 1.1075 5.8684 6.9602 6.7295 6.1448
C12 5.0201 4.4124 2.7218 3.0664 3.4948 2.5290 2.1973 1.4881 1.1028 1.1075 1.1075 5.1923 6.1448 6.1448 5.4338
H13 3.1154 2.1618 3.7893 2.7025 1.9782 2.6730 4.3559 3.9573 5.1794 5.8684 5.8684 5.1923 1.7880 1.7880 1.1028
H14 2.5590 2.1481 4.1324 3.2519 3.4647 3.8318 5.7394 5.1506 5.8684 6.7295 6.9602 6.1448 1.7880 1.7773 1.1075
H15 2.5590 2.1481 4.1324 3.2519 3.4647 3.8318 5.7394 5.1506 5.8684 6.9602 6.7295 6.1448 1.7880 1.7773 1.1075
C16 2.1973 1.4881 3.4948 2.5290 2.7218 3.0664 5.0201 4.4124 5.1923 6.1448 6.1448 5.4338 1.1028 1.1075 1.1075
Maximum atom distance is 6.9602Å between atoms H10 and H15.
picture of 2,4-Hexadiene, (Z,Z)-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C4 C6 125.709 C4 C2 C16 126.261
C4 C6 C8 125.709 C6 C8 C12 126.261
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 118.240 H1 C2 C16 115.499
C2 C4 H3 117.785 C2 C16 H13 112.246
C2 C16 H14 110.848 C2 C16 H15 110.848
H3 C4 C6 116.506 C4 C6 H5 116.506
H5 C6 C8 117.785 C6 C8 H7 118.240
H7 C8 C12 115.499 C8 C12 H9 112.246
C8 C12 H10 110.848 C8 C12 H11 110.848
H9 C12 H10 107.982 H9 C12 H11 107.982
H10 C12 H11 106.714 H13 C16 H14 107.982
H13 C16 H15 107.982 H14 C16 H15 106.714

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