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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

PBE1PBE/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.9049 -2.6013 0.0000   -2.1091 1.7713 0.0000
C2 1.0810 -1.5255 0.0000   -1.7096 0.7570 0.0000
H3 -0.9731 -1.2138 0.0000   0.2145 1.5408 0.0000
C4 0.0000 -0.7258 0.0000   -0.3716 0.6235 0.0000
H5 0.9731 1.2138 0.0000   -0.2145 -1.5408 0.0000
C6 0.0000 0.7258 0.0000   0.3716 -0.6235 0.0000
H7 -0.9049 2.6013 0.0000   2.1091 -1.7713 0.0000
C8 -1.0810 1.5255 0.0000   1.7096 -0.7570 0.0000
H9 -2.6622 0.0384 0.0000   2.3065 1.3299 0.0000
H10 -3.0373 1.5279 0.8793   3.3913 0.2425 0.8793
H11 -3.0373 1.5279 -0.8793   3.3913 0.2425 -0.8793
C12 -2.5199 1.1218 0.0000   2.7389 0.3265 0.0000
H13 2.6622 -0.0384 0.0000   -2.3065 -1.3299 0.0000
H14 3.0373 -1.5279 0.8793   -3.3913 -0.2425 0.8793
H15 3.0373 -1.5279 -0.8793   -3.3913 -0.2425 -0.8793
C16 2.5199 -1.1218 0.0000   -2.7389 -0.3265 0.0000
Atom - Atom Distances (Å)
  H1 C2 H3 C4 H5 C6 H7 C8 H9 H10 H11 C12 H13 H14 H15 C16
H1 1.0901 2.3350 2.0824 3.8157 3.4480 5.5085 4.5798 4.4376 5.7762 5.7762 5.0588 3.1075 2.5441 2.5441 2.1903
C2 1.0901 2.0776 1.3447 2.7414 2.4974 4.5798 3.7394 4.0568 5.2016 5.2016 4.4693 2.1706 2.1448 2.1448 1.4944
H3 2.3350 2.0776 1.0886 3.1114 2.1700 3.8157 2.7414 2.1026 3.5427 3.5427 2.8013 3.8206 4.1176 4.1176 3.4942
C4 2.0824 1.3447 1.0886 2.1700 1.4517 3.4480 2.4974 2.7697 3.8830 3.8830 3.1247 2.7495 3.2621 3.2621 2.5508
H5 3.8157 2.7414 3.1114 2.1700 1.0886 2.3350 2.0776 3.8206 4.1176 4.1176 3.4942 2.1026 3.5427 3.5427 2.8013
C6 3.4480 2.4974 2.1700 1.4517 1.0886 2.0824 1.3447 2.7495 3.2621 3.2621 2.5508 2.7697 3.8830 3.8830 3.1247
H7 5.5085 4.5798 3.8157 3.4480 2.3350 2.0824 1.0901 3.1075 2.5441 2.5441 2.1903 4.4376 5.7762 5.7762 5.0587
C8 4.5798 3.7394 2.7414 2.4974 2.0776 1.3447 1.0901 2.1706 2.1448 2.1448 1.4944 4.0568 5.2016 5.2016 4.4693
H9 4.4376 4.0568 2.1026 2.7697 3.8206 2.7495 3.1075 2.1706 1.7698 1.7698 1.0926 5.3249 5.9758 5.9758 5.3104
H10 5.7762 5.2016 3.5427 3.8830 4.1176 3.2621 2.5441 2.1448 1.7698 1.7585 1.0981 5.9758 6.7999 7.0236 6.2190
H11 5.7762 5.2016 3.5427 3.8830 4.1176 3.2621 2.5441 2.1448 1.7698 1.7585 1.0981 5.9758 7.0236 6.7999 6.2190
C12 5.0588 4.4693 2.8013 3.1247 3.4942 2.5508 2.1903 1.4944 1.0926 1.0981 1.0981 5.3104 6.2190 6.2190 5.5166
H13 3.1075 2.1706 3.8206 2.7495 2.1026 2.7697 4.4376 4.0568 5.3249 5.9758 5.9758 5.3104 1.7698 1.7698 1.0926
H14 2.5441 2.1448 4.1176 3.2621 3.5427 3.8830 5.7762 5.2016 5.9758 6.7999 7.0236 6.2190 1.7698 1.7585 1.0981
H15 2.5441 2.1448 4.1176 3.2621 3.5427 3.8830 5.7762 5.2016 5.9758 7.0236 6.7999 6.2190 1.7698 1.7585 1.0981
C16 2.1903 1.4944 3.4942 2.5508 2.8013 3.1247 5.0587 4.4693 5.3104 6.2190 6.2190 5.5166 1.0926 1.0981 1.0981
Maximum atom distance is 7.0236Å 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 126.492 C4 C2 C16 127.834
C4 C6 C8 126.492 C6 C8 C12 127.835
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C2 C4 117.196 H1 C2 C16 114.970
C2 C4 H3 116.877 C2 C16 H13 113.156
C2 C16 H14 110.717 C2 C16 H15 110.717
H3 C4 C6 116.631 C4 C6 H5 116.631
H5 C6 C8 116.877 C6 C8 H7 117.196
H7 C8 C12 114.969 C8 C12 H9 113.156
C8 C12 H10 110.716 C8 C12 H11 110.716
H9 C12 H10 107.780 H9 C12 H11 107.780
H10 C12 H11 106.402 H13 C16 H14 107.779
H13 C16 H15 107.779 H14 C16 H15 106.402

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