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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/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.4414 1.2829 0.0000   -1.4760 -2.3297 0.0000
C2 1.3424 1.2907 0.0000   -0.5196 -1.7883 0.0000
H3 1.3365 -0.8038 0.0000   -1.5593 0.0300 0.0000
C4 0.7109 0.0996 0.0000   -0.5664 -0.4410 0.0000
H5 -1.3365 0.8038 0.0000   1.5593 -0.0300 0.0000
C6 -0.7109 -0.0996 0.0000   0.5664 0.4410 0.0000
H7 -2.4414 -1.2829 0.0000   1.4760 2.3297 0.0000
C8 -1.3424 -1.2907 0.0000   0.5196 1.7883 0.0000
H9 0.3904 -2.5842 0.0000   -1.6275 2.0450 0.0000
H10 -1.0224 -3.2188 0.8835   -0.7195 3.2998 0.8835
H11 -1.0224 -3.2188 -0.8835   -0.7195 3.2998 -0.8835
C12 -0.7109 -2.6299 0.0000   -0.6957 2.6339 0.0000
H13 -0.3904 2.5842 0.0000   1.6275 -2.0450 0.0000
H14 1.0224 3.2188 0.8835   0.7195 -3.2998 0.8835
H15 1.0224 3.2188 -0.8835   0.7195 -3.2998 -0.8835
C16 0.7109 2.6299 0.0000   0.6957 -2.6339 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 C6 H7 C8 H9 H10 H11 C12 H13 H14 H15 C16
H1 1.0990 2.3612 2.0963 3.8081 3.4421 5.5159 4.5761 4.3774 5.7484 5.7484 5.0246 3.1165 2.5577 2.5577 2.1929
C2 1.0990 2.0946 1.3482 2.7228 2.4798 4.5761 3.7246 3.9902 5.1681 5.1681 4.4258 2.1624 2.1449 2.1449 1.4806
H3 2.3612 2.0946 1.0989 3.1192 2.1651 3.8081 2.7228 2.0162 3.4896 3.4896 2.7434 3.8028 4.1305 4.1305 3.4902
C4 2.0963 1.3482 1.0989 2.1651 1.4357 3.4421 2.4798 2.7029 3.8467 3.8467 3.0776 2.7177 3.2568 3.2568 2.5302
H5 3.8081 2.7228 3.1192 2.1651 1.0989 2.3612 2.0946 3.8028 4.1305 4.1305 3.4902 2.0162 3.4896 3.4896 2.7434
C6 3.4421 2.4798 2.1651 1.4357 1.0989 2.0963 1.3482 2.7177 3.2568 3.2568 2.5302 2.7029 3.8467 3.8467 3.0776
H7 5.5159 4.5761 3.8081 3.4421 2.3612 2.0963 1.0990 3.1165 2.5577 2.5577 2.1929 4.3774 5.7484 5.7484 5.0246
C8 4.5761 3.7246 2.7228 2.4798 2.0946 1.3482 1.0990 2.1624 2.1449 2.1449 1.4806 3.9902 5.1681 5.1681 4.4258
H9 4.3774 3.9902 2.0162 2.7029 3.8028 2.7177 3.1165 2.1624 1.7831 1.7831 1.1023 5.2271 5.9039 5.9039 5.2239
H10 5.7484 5.1681 3.4896 3.8467 4.1305 3.2568 2.5577 2.1449 1.7831 1.7671 1.1066 5.9039 6.7546 6.9819 6.1638
H11 5.7484 5.1681 3.4896 3.8467 4.1305 3.2568 2.5577 2.1449 1.7831 1.7671 1.1066 5.9039 6.9819 6.7546 6.1638
C12 5.0246 4.4258 2.7434 3.0776 3.4902 2.5302 2.1929 1.4806 1.1023 1.1066 1.1066 5.2239 6.1638 6.1638 5.4485
H13 3.1165 2.1624 3.8028 2.7177 2.0162 2.7029 4.3774 3.9902 5.2271 5.9039 5.9039 5.2239 1.7831 1.7831 1.1023
H14 2.5577 2.1449 4.1305 3.2568 3.4896 3.8467 5.7484 5.1681 5.9039 6.7546 6.9819 6.1638 1.7831 1.7671 1.1066
H15 2.5577 2.1449 4.1305 3.2568 3.4896 3.8467 5.7484 5.1681 5.9039 6.9819 6.7546 6.1638 1.7831 1.7671 1.1066
C16 2.1929 1.4806 3.4902 2.5302 2.7434 3.0776 5.0246 4.4258 5.2239 6.1638 6.1638 5.4485 1.1023 1.1066 1.1066
Maximum atom distance is 6.9819Å 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 125.910 C4 C2 C16 126.820
C4 C6 C8 125.910 C6 C8 C12 126.820
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 117.523 H1 C2 C16 115.657
C2 C4 H3 117.367 C2 C16 H13 112.876
C2 C16 H14 111.180 C2 C16 H15 111.180
H3 C4 C6 116.723 C4 C6 H5 116.723
H5 C6 C8 117.367 C6 C8 H7 117.523
H7 C8 C12 115.657 C8 C12 H9 112.876
C8 C12 H10 111.180 C8 C12 H11 111.180
H9 C12 H10 107.657 H9 C12 H11 107.657
H10 C12 H11 105.960 H13 C16 H14 107.657
H13 C16 H15 107.657 H14 C16 H15 105.960

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