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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

PBEPBE/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.5700 -2.2742 0.0000   -2.3524 -1.4503 0.0000
C2 -0.5939 -1.7795 0.0000   -1.8079 -0.5011 0.0000
H3 -1.5584 0.0708 0.0000   -0.0099 -1.5600 0.0000
C4 -0.5862 -0.4276 0.0000   -0.4573 -0.5633 0.0000
H5 1.5584 -0.0708 0.0000   0.0099 1.5600 0.0000
C6 0.5862 0.4276 0.0000   0.4573 0.5633 0.0000
H7 1.5700 2.2742 0.0000   2.3524 1.4503 0.0000
C8 0.5939 1.7795 0.0000   1.8079 0.5011 0.0000
H9 -1.5459 2.1718 0.0000   2.0890 -1.6561 0.0000
H10 -0.5636 3.3612 0.8818   3.3276 -0.7366 0.8818
H11 -0.5636 3.3612 -0.8818   3.3276 -0.7366 -0.8818
C12 -0.5862 2.7017 0.0000   2.6678 -0.7252 0.0000
H13 1.5459 -2.1718 0.0000   -2.0890 1.6561 0.0000
H14 0.5636 -3.3612 0.8818   -3.3276 0.7366 0.8818
H15 0.5636 -3.3612 -0.8818   -3.3276 0.7366 -0.8818
C16 0.5862 -2.7017 0.0000   -2.6678 0.7252 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 C6 H7 C8 H9 H10 H11 C12 H13 H14 H15 C16
H1 1.0943 2.3450 2.0923 3.8265 3.4568 5.5270 4.5951 4.4461 5.7921 5.7921 5.0722 3.1176 2.5517 2.5517 2.1982
C2 1.0943 2.0866 1.3520 2.7481 2.5028 4.5951 3.7520 4.0644 5.2159 5.2159 4.4812 2.1754 2.1492 2.1492 1.4977
H3 2.3450 2.0866 1.0924 3.1200 2.1741 3.8265 2.7481 2.1011 3.5489 3.5489 2.8048 3.8296 4.1302 4.1302 3.5051
C4 2.0923 1.3520 1.0924 2.1741 1.4512 3.4568 2.5028 2.7709 3.8902 3.8902 3.1293 2.7547 3.2720 3.2720 2.5585
H5 3.8265 2.7481 3.1200 2.1741 1.0924 2.3450 2.0866 3.8296 4.1302 4.1302 3.5051 2.1011 3.5489 3.5489 2.8048
C6 3.4568 2.5028 2.1741 1.4512 1.0924 2.0923 1.3520 2.7547 3.2720 3.2720 2.5585 2.7709 3.8902 3.8902 3.1293
H7 5.5270 4.5951 3.8265 3.4568 2.3450 2.0923 1.0943 3.1176 2.5517 2.5517 2.1982 4.4461 5.7921 5.7921 5.0722
C8 4.5951 3.7520 2.7481 2.5028 2.0866 1.3520 1.0943 2.1754 2.1492 2.1492 1.4977 4.0644 5.2159 5.2159 4.4812
H9 4.4461 4.0644 2.1011 2.7709 3.8296 2.7547 3.1176 2.1754 1.7769 1.7769 1.0962 5.3317 5.9869 5.9869 5.3195
H10 5.7921 5.2159 3.5489 3.8902 4.1302 3.2720 2.5517 2.1492 1.7769 1.7637 1.1014 5.9869 6.8163 7.0408 6.2337
H11 5.7921 5.2159 3.5489 3.8902 4.1302 3.2720 2.5517 2.1492 1.7769 1.7637 1.1014 5.9869 7.0408 6.8163 6.2337
C12 5.0722 4.4812 2.8048 3.1293 3.5051 2.5585 2.1982 1.4977 1.0962 1.1014 1.1014 5.3195 6.2337 6.2337 5.5291
H13 3.1176 2.1754 3.8296 2.7547 2.1011 2.7709 4.4461 4.0644 5.3317 5.9869 5.9869 5.3195 1.7769 1.7769 1.0962
H14 2.5517 2.1492 4.1302 3.2720 3.5489 3.8902 5.7921 5.2159 5.9869 6.8163 7.0408 6.2337 1.7769 1.7637 1.1014
H15 2.5517 2.1492 4.1302 3.2720 3.5489 3.8902 5.7921 5.2159 5.9869 7.0408 6.8163 6.2337 1.7769 1.7637 1.1014
C16 2.1982 1.4977 3.5051 2.5585 2.8048 3.1293 5.0722 4.4812 5.3195 6.2337 6.2337 5.5291 1.0962 1.1014 1.1014
Maximum atom distance is 7.0408Å 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 126.431 C4 C2 C16 127.681
C4 C6 C8 126.431 C6 C8 C12 127.681
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 117.199 H1 C2 C16 115.120
C2 C4 H3 116.818 C2 C16 H13 113.092
C2 C16 H14 110.640 C2 C16 H15 110.640
H3 C4 C6 116.751 C4 C6 H5 116.751
H5 C6 C8 116.818 C6 C8 H7 117.199
H7 C8 C12 115.120 C8 C12 H9 113.092
C8 C12 H10 110.640 C8 C12 H11 110.640
H9 C12 H10 107.904 H9 C12 H11 107.904
H10 C12 H11 106.380 H13 C16 H14 107.904
H13 C16 H15 107.904 H14 C16 H15 106.380

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