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Geometry for C6H8 ((Z)-hexa-1,3,5-triene) 1A1 C2V

1910171554
InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2/b6-5- INChIKey=AFVDZBIIBXWASR-WAYWQWQTSA-N

HF/LANL2DZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6721 0.7708   0.7708 0.0000 0.6721
C2 0.0000 -0.6721 0.7708   0.7708 0.0000 -0.6721
C3 0.0000 1.5534 -0.4057   -0.4057 0.0000 1.5534
C4 0.0000 -1.5534 -0.4057   -0.4057 0.0000 -1.5534
C5 0.0000 2.8895 -0.3252   -0.3252 0.0000 2.8895
C6 0.0000 -2.8895 -0.3252   -0.3252 0.0000 -2.8895
H7 0.0000 1.1749 1.7219   1.7219 0.0000 1.1749
H8 0.0000 -1.1749 1.7219   1.7219 0.0000 -1.1749
H9 0.0000 1.0957 -1.3772   -1.3772 0.0000 1.0957
H10 0.0000 -1.0957 -1.3772   -1.3772 0.0000 -1.0957
H11 0.0000 3.4020 0.6202   0.6202 0.0000 3.4020
H12 0.0000 -3.4020 0.6202   0.6202 0.0000 -3.4020
H13 0.0000 3.5051 -1.2045   -1.2045 0.0000 3.5051
H14 0.0000 -3.5051 -1.2045   -1.2045 0.0000 -3.5051
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3441 1.4701 2.5174 2.4735 3.7264 1.0758 2.0774 2.1894 2.7819 2.7341 4.0768 3.4536 4.6206
C2 1.3441 2.5174 1.4701 3.7264 2.4735 2.0774 1.0758 2.7819 2.1894 4.0768 2.7341 4.6206 3.4536
C3 1.4701 2.5174 3.1069 1.3385 4.4436 2.1610 3.4598 1.0739 2.8216 2.1141 5.0605 2.1087 5.1212
C4 2.5174 1.4701 3.1069 4.4436 1.3385 3.4598 2.1610 2.8216 1.0739 5.0605 2.1141 5.1212 2.1087
C5 2.4735 3.7264 1.3385 4.4436 5.7789 2.6703 4.5508 2.0795 4.1217 1.0753 6.3621 1.0734 6.4547
C6 3.7264 2.4735 4.4436 1.3385 5.7789 4.5508 2.6703 4.1217 2.0795 6.3621 1.0753 6.4547 1.0734
H7 1.0758 2.0774 2.1610 3.4598 2.6703 4.5508 2.3497 3.1001 3.8419 2.4847 4.7076 3.7408 5.5195
H8 2.0774 1.0758 3.4598 2.1610 4.5508 2.6703 2.3497 3.8419 3.1001 4.7076 2.4847 5.5195 3.7408
H9 2.1894 2.7819 1.0739 2.8216 2.0795 4.1217 3.1001 3.8419 2.1914 3.0510 4.9212 2.4155 4.6040
H10 2.7819 2.1894 2.8216 1.0739 4.1217 2.0795 3.8419 3.1001 2.1914 4.9212 3.0510 4.6040 2.4155
H11 2.7341 4.0768 2.1141 5.0605 1.0753 6.3621 2.4847 4.7076 3.0510 4.9212 6.8040 1.8276 7.1440
H12 4.0768 2.7341 5.0605 2.1141 6.3621 1.0753 4.7076 2.4847 4.9212 3.0510 6.8040 7.1440 1.8276
H13 3.4536 4.6206 2.1087 5.1212 1.0734 6.4547 3.7408 5.5195 2.4155 4.6040 1.8276 7.1440 7.0101
H14 4.6206 3.4536 5.1212 2.1087 6.4547 1.0734 5.5195 3.7408 4.6040 2.4155 7.1440 1.8276 7.0101
Maximum atom distance is 7.1440Å between atoms H11 and H14.
picture of (Z)-hexa-1,3,5-triene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 126.838 C1 C3 C5 123.387
C2 C1 C3 126.838 C2 C4 C6 123.387
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.865 C1 C3 H9 117.934
C2 C1 H7 117.865 C2 C4 H10 117.934
C3 C1 H7 115.298 C3 C5 H11 121.914
C3 C5 H13 121.545 C4 C2 H8 115.298
C4 C6 H12 121.914 C4 C6 H14 121.545
C5 C3 H9 118.679 C6 C4 H10 118.679
H11 C5 H13 116.541 H12 C6 H14 116.541

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