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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

HF/Def2TZVPP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4215 0.6413 -0.2844   -0.2175 -0.4596 0.6413
C2 0.4215 -0.6413 -0.2844   -0.3447 0.3738 -0.6413
C3 0.4215 1.8818 -0.3325   -0.3923 0.3665 1.8818
C4 -0.4215 -1.8818 -0.3325   -0.2650 -0.4669 -1.8818
C5 0.4365 2.8251 0.5833   0.5108 0.5196 2.8251
C6 -0.4365 -2.8251 0.5833   0.6426 -0.3435 -2.8251
H7 -1.0797 0.6281 -1.1493   -0.9732 -1.2408 0.6281
H8 -1.0554 0.6594 0.5941   0.7466 -0.9536 0.6594
H9 1.0797 -0.6281 -1.1493   -1.2991 0.8939 -0.6281
H10 1.0554 -0.6594 0.5941   0.4279 1.1330 -0.6594
H11 1.0623 1.9835 -1.1935   -1.3402 0.8699 1.9835
H12 -1.0623 -1.9835 -1.1935   -1.0195 -1.2303 -1.9835
H13 1.0674 3.6887 0.4892   0.3225 1.1290 3.6887
H14 -0.1829 2.7713 1.4605   1.4714 0.0396 2.7713
H15 -1.0674 -3.6887 0.4892   0.6448 -0.9814 -3.6887
H16 0.1829 -2.7713 1.4605   1.4162 0.4013 -2.7713
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5349 1.5007 2.5236 2.5016 3.5734 1.0870 1.0834 2.1479 2.1552 2.1977 2.8508 3.4788 2.7638 4.4458 3.8802
C2 1.5349 2.5236 1.5007 3.5734 2.5016 2.1479 2.1552 1.0870 1.0834 2.8508 2.1977 4.4458 3.8802 3.4788 2.7638
C3 1.5007 2.5236 3.8569 1.3148 4.8714 2.1196 2.1293 2.7204 2.7782 1.0781 4.2290 2.0874 2.0908 5.8244 4.9923
C4 2.5236 1.5007 3.8569 4.8714 1.3148 2.7204 2.7782 2.1196 2.1293 4.2290 1.0781 5.8244 4.9923 2.0874 2.0908
C5 2.5016 3.5734 1.3148 4.8714 5.7173 3.1824 2.6299 3.9167 3.5391 2.0633 5.3410 1.0737 1.0752 6.6859 5.6704
C6 3.5734 2.5016 4.8714 1.3148 5.7173 3.9167 3.5391 3.1824 2.6299 5.3410 2.0633 6.6859 5.6704 1.0737 1.0752
H7 1.0870 2.1479 2.1196 2.7204 3.1824 3.9167 1.7438 2.4983 3.0424 2.5352 2.6121 4.0820 3.4941 4.6174 4.4679
H8 1.0834 2.1552 2.1293 2.7782 2.6299 3.5391 1.7438 3.0424 2.4890 3.0714 3.1907 3.7006 2.4438 4.3494 3.7489
H9 2.1479 1.0870 2.7204 2.1196 3.9167 3.1824 2.4983 3.0424 1.7438 2.6121 2.5352 4.6174 4.4679 4.0820 3.4941
H10 2.1552 1.0834 2.7782 2.1293 3.5391 2.6299 3.0424 2.4890 1.7438 3.1907 3.0714 4.3494 3.7489 3.7006 2.4438
H11 2.1977 2.8508 1.0781 4.2290 2.0633 5.3410 2.5352 3.0714 2.6121 3.1907 4.5001 2.3957 3.0356 6.2882 5.5159
H12 2.8508 2.1977 4.2290 1.0781 5.3410 2.0633 2.6121 3.1907 2.5352 3.0714 4.5001 6.2882 5.5159 2.3957 3.0356
H13 3.4788 4.4458 2.0874 5.8244 1.0737 6.6859 4.0820 3.7006 4.6174 4.3494 2.3957 6.2882 1.8299 7.6802 6.5923
H14 2.7638 3.8802 2.0908 4.9923 1.0752 5.6704 3.4941 2.4438 4.4679 3.7489 3.0356 5.5159 1.8299 6.5923 5.5547
H15 4.4458 3.4788 5.8244 2.0874 6.6859 1.0737 4.6174 4.3494 4.0820 3.7006 6.2882 2.3957 7.6802 6.5923 1.8299
H16 3.8802 2.7638 4.9923 2.0908 5.6704 1.0752 4.4679 3.7489 3.4941 2.4438 5.5159 3.0356 6.5923 5.5547 1.8299
Maximum atom distance is 7.6802Å 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 112.470 C1 C3 C5 125.250
C2 C1 C3 112.470 C2 C4 C6 125.250
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.811 C1 C2 H10 109.592
C1 C3 H11 115.942 C2 C1 H7 108.811
C2 C1 H8 109.592 C2 C4 H12 115.942
C3 C1 H7 108.948 C3 C1 H8 109.930
C3 C5 H13 121.516 C3 C5 H14 121.721
C4 C2 H9 108.948 C4 C2 H10 109.930
C4 C6 H15 121.516 C4 C6 H16 121.721
C5 C3 H11 118.807 C6 C4 H12 118.807
H7 C1 H8 106.925 H9 C2 H10 106.925
H13 C5 H14 116.764 H15 C6 H16 116.764

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