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Geometry for C6H10 (1,5-Hexadiene) 1Ag C2

1910171554
InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2 INChIKey=PYGSKMBEVAICCR-UHFFFAOYSA-N

BLYP/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4249 0.6543 -0.2884   -0.2201 -0.4640 0.6543
C2 0.4249 -0.6543 -0.2884   -0.3499 0.3759 -0.6543
C3 0.4249 1.9018 -0.3387   -0.3996 0.3682 1.9018
C4 -0.4249 -1.9018 -0.3387   -0.2698 -0.4717 -1.9018
C5 0.4485 2.8640 0.5928   0.5173 0.5338 2.8640
C6 -0.4485 -2.8640 0.5928   0.6543 -0.3527 -2.8640
H7 -1.0979 0.6294 -1.1669   -0.9855 -1.2633 0.6294
H8 -1.0724 0.6705 0.6040   0.7607 -0.9676 0.6705
H9 1.0979 -0.6294 -1.1669   -1.3210 0.9068 -0.6294
H10 1.0724 -0.6705 0.6040   0.4330 1.1521 -0.6705
H11 1.0756 1.9925 -1.2178   -1.3678 0.8769 1.9925
H12 -1.0756 -1.9925 -1.2178   -1.0392 -1.2490 -1.9925
H13 1.0907 3.7421 0.5011   0.3286 1.1544 3.7421
H14 -0.1808 2.8142 1.4855   1.4957 0.0482 2.8142
H15 -1.0907 -3.7421 0.5011   0.6618 -1.0013 -3.7421
H16 0.1808 -2.8142 1.4855   1.4405 0.4056 -2.8142
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5603 1.5103 2.5566 2.5342 3.6271 1.1070 1.1027 2.1769 2.1894 2.2150 2.8796 3.5291 2.8057 4.5160 3.9426
C2 1.5603 2.5566 1.5103 3.6271 2.5342 2.1769 2.1894 1.1070 1.1027 2.8796 2.2150 4.5160 3.9426 3.5291 2.8057
C3 1.5103 2.5566 3.8974 1.3394 4.9339 2.1504 2.1556 2.7469 2.8151 1.0974 4.2649 2.1296 2.1277 5.9039 5.0624
C4 2.5566 1.5103 3.8974 4.9339 1.3394 2.7469 2.8151 2.1504 2.1556 4.2649 1.0974 5.9039 5.0624 2.1296 2.1277
C5 2.5342 3.6271 1.3394 4.9339 5.7979 3.2376 2.6693 3.9651 3.5892 2.1050 5.4024 1.0917 1.0934 6.7837 5.7542
C6 3.6271 2.5342 4.9339 1.3394 5.7979 3.9651 3.5892 3.2376 2.6693 5.4024 2.1050 6.7837 5.7542 1.0917 1.0934
H7 1.1070 2.1769 2.1504 2.7469 3.2376 3.9651 1.7716 2.5311 3.0881 2.5661 2.6224 4.1547 3.5567 4.6789 4.5309
H8 1.1027 2.1894 2.1556 2.8151 2.6693 3.5892 1.7716 3.0881 2.5296 3.1113 3.2265 3.7582 2.4835 4.4138 3.8067
H9 2.1769 1.1070 2.7469 2.1504 3.9651 3.2376 2.5311 3.0881 1.7716 2.6224 2.5661 4.6789 4.5309 4.1547 3.5567
H10 2.1894 1.1027 2.8151 2.1556 3.5892 2.6693 3.0881 2.5296 1.7716 3.2265 3.1113 4.4138 3.8067 3.7582 2.4835
H11 2.2150 2.8796 1.0974 4.2649 2.1050 5.4024 2.5661 3.1113 2.6224 3.2265 4.5285 2.4527 3.0922 6.3665 5.5868
H12 2.8796 2.2150 4.2649 1.0974 5.4024 2.1050 2.6224 3.2265 2.5661 3.1113 4.5285 6.3665 5.5868 2.4527 3.0922
H13 3.5291 4.5160 2.1296 5.9039 1.0917 6.7837 4.1547 3.7582 4.6789 4.4138 2.4527 6.3665 1.8565 7.7956 6.6919
H14 2.8057 3.9426 2.1277 5.0624 1.0934 5.7542 3.5567 2.4835 4.5309 3.8067 3.0922 5.5868 1.8565 6.6919 5.6400
H15 4.5160 3.5291 5.9039 2.1296 6.7837 1.0917 4.6789 4.4138 4.1547 3.7582 6.3665 2.4527 7.7956 6.6919 1.8565
H16 3.9426 2.8057 5.0624 2.1277 5.7542 1.0934 4.5309 3.8067 3.5567 2.4835 5.5868 3.0922 6.6919 5.6400 1.8565
Maximum atom distance is 7.7956Å between atoms H13 and H15.
picture of 1,5-Hexadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 112.719 C1 C3 C5 125.459
C2 C1 C3 112.719 C2 C4 C6 125.459
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.196 C1 C2 H10 109.401
C1 C3 H11 115.374 C2 C1 H7 108.196
C2 C1 H8 109.401 C2 C4 H12 115.374
C3 C1 H7 109.529 C3 C1 H8 110.195
C3 C5 H13 121.988 C3 C5 H14 121.664
C4 C2 H9 109.529 C4 C2 H10 110.195
C4 C6 H15 121.988 C4 C6 H16 121.664
C5 C3 H11 119.162 C6 C4 H12 119.162
H7 C1 H8 106.597 H9 C2 H10 106.597
H13 C5 H14 116.346 H15 C6 H16 116.346

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