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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

B3PW91/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.6783 0.7590   0.7590 0.0000 0.6783
C2 0.0000 -0.6783 0.7590   0.7590 0.0000 -0.6783
C3 0.0000 1.5503 -0.3998   -0.3998 0.0000 1.5503
C4 0.0000 -1.5503 -0.3998   -0.3998 0.0000 -1.5503
C5 0.0000 2.8923 -0.3208   -0.3208 0.0000 2.8923
C6 0.0000 -2.8923 -0.3208   -0.3208 0.0000 -2.8923
H7 0.0000 1.1844 1.7307   1.7307 0.0000 1.1844
H8 0.0000 -1.1844 1.7307   1.7307 0.0000 -1.1844
H9 0.0000 1.0848 -1.3904   -1.3904 0.0000 1.0848
H10 0.0000 -1.0848 -1.3904   -1.3904 0.0000 -1.0848
H11 0.0000 3.4056 0.6456   0.6456 0.0000 3.4056
H12 0.0000 -3.4056 0.6456   0.6456 0.0000 -3.4056
H13 0.0000 3.5171 -1.2162   -1.2162 0.0000 3.5171
H14 0.0000 -3.5171 -1.2162   -1.2162 0.0000 -3.5171
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.3567 1.4503 2.5119 2.4633 3.7303 1.0955 2.1009 2.1876 2.7801 2.7296 4.0855 3.4583 4.6372
C2 1.3567 2.5119 1.4503 3.7303 2.4633 2.1009 1.0955 2.7801 2.1876 4.0855 2.7296 4.6372 3.4583
C3 1.4503 2.5119 3.1006 1.3443 4.4433 2.1617 3.4666 1.0945 2.8152 2.1296 5.0650 2.1295 5.1327
C4 2.5119 1.4503 3.1006 4.4433 1.3443 3.4666 2.1617 2.8152 1.0945 5.0650 2.1296 5.1327 2.1295
C5 2.4633 3.7303 1.3443 4.4433 5.7846 2.6694 4.5638 2.1002 4.1184 1.0943 6.3716 1.0918 6.4716
C6 3.7303 2.4633 4.4433 1.3443 5.7846 4.5638 2.6694 4.1184 2.1002 6.3716 1.0943 6.4716 1.0918
H7 1.0955 2.1009 2.1617 3.4666 2.6694 4.5638 2.3687 3.1227 3.8588 2.4721 4.7165 3.7584 5.5487
H8 2.1009 1.0955 3.4666 2.1617 4.5638 2.6694 2.3687 3.8588 3.1227 4.7165 2.4721 5.5487 3.7584
H9 2.1876 2.7801 1.0945 2.8152 2.1002 4.1184 3.1227 3.8588 2.1696 3.0873 4.9304 2.4385 4.6052
H10 2.7801 2.1876 2.8152 1.0945 4.1184 2.1002 3.8588 3.1227 2.1696 4.9304 3.0873 4.6052 2.4385
H11 2.7296 4.0855 2.1296 5.0650 1.0943 6.3716 2.4721 4.7165 3.0873 4.9304 6.8112 1.8652 7.1687
H12 4.0855 2.7296 5.0650 2.1296 6.3716 1.0943 4.7165 2.4721 4.9304 3.0873 6.8112 7.1687 1.8652
H13 3.4583 4.6372 2.1295 5.1327 1.0918 6.4716 3.7584 5.5487 2.4385 4.6052 1.8652 7.1687 7.0342
H14 4.6372 3.4583 5.1327 2.1295 6.4716 1.0918 5.5487 3.7584 4.6052 2.4385 7.1687 1.8652 7.0342
Maximum atom distance is 7.1687Å 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 126.959 C1 C3 C5 123.592
C2 C1 C3 126.959 C2 C4 C6 123.592
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 117.511 C1 C3 H9 117.872
C2 C1 H7 117.511 C2 C4 H10 117.872
C3 C1 H7 115.530 C3 C5 H11 121.341
C3 C5 H13 121.542 C4 C2 H8 115.530
C4 C6 H12 121.341 C4 C6 H14 121.542
C5 C3 H9 118.536 C6 C4 H10 118.536
H11 C5 H13 117.117 H12 C6 H14 117.117

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