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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

PBE1PBE/STO-3G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4316 0.6493 -0.3120   -0.2426 -0.4741 0.6493
C2 0.4316 -0.6493 -0.3120   -0.3741 0.3790 -0.6493
C3 0.4326 1.9035 -0.3355   -0.3975 0.3764 1.9035
C4 -0.4326 -1.9035 -0.3355   -0.2656 -0.4787 -1.9035
C5 0.4326 2.8376 0.6117   0.5386 0.5208 2.8376
C6 -0.4326 -2.8376 0.6117   0.6705 -0.3343 -2.8376
H7 -1.0850 0.6353 -1.2009   -1.0215 -1.2554 0.6353
H8 -1.0788 0.6610 0.5773   0.7350 -0.9782 0.6610
H9 1.0850 -0.6353 -1.2009   -1.3523 0.8893 -0.6353
H10 1.0788 -0.6610 0.5773   0.4061 1.1542 -0.6610
H11 1.0939 2.0052 -1.2060   -1.3586 0.8973 2.0052
H12 -1.0939 -2.0052 -1.2060   -1.0251 -1.2650 -2.0052
H13 1.0738 3.7213 0.5523   0.3821 1.1454 3.7213
H14 -0.2121 2.7650 1.4923   1.5071 0.0179 2.7650
H15 -1.0738 -3.7213 0.5523   0.7095 -0.9770 -3.7213
H16 0.2121 -2.7650 1.4923   1.4425 0.4371 -2.7650
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5593 1.5233 2.5530 2.5275 3.6072 1.1033 1.0999 2.1773 2.1884 2.2281 2.8782 3.5284 2.7892 4.5013 3.9150
C2 1.5593 2.5530 1.5233 3.6072 2.5275 2.1773 2.1884 1.1033 1.0999 2.8782 2.2281 4.5013 3.9150 3.5284 2.7892
C3 1.5233 2.5530 3.9042 1.3302 4.9116 2.1589 2.1591 2.7605 2.7978 1.0979 4.2856 2.1221 2.1210 5.8903 5.0184
C4 2.5530 1.5233 3.9042 4.9116 1.3302 2.7605 2.7978 2.1589 2.1591 4.2856 1.0979 5.8903 5.0184 2.1221 2.1210
C5 2.5275 3.6072 1.3302 4.9116 5.7407 3.2309 2.6501 3.9714 3.5579 2.1057 5.3932 1.0934 1.0938 6.7298 5.6756
C6 3.6072 2.5275 4.9116 1.3302 5.7407 3.9714 3.5579 3.2309 2.6501 5.3932 2.1057 6.7298 5.6756 1.0934 1.0938
H7 1.1033 2.1773 2.1589 2.7605 3.2309 3.9714 1.7784 2.5146 3.0862 2.5738 2.6405 4.1542 3.5427 4.6961 4.5274
H8 1.0999 2.1884 2.1591 2.7978 2.6501 3.5579 1.7784 3.0862 2.5305 3.1157 3.2076 3.7415 2.4525 4.3824 3.7738
H9 2.1773 1.1033 2.7605 2.1589 3.9714 3.2309 2.5146 3.0862 1.7784 2.6405 2.5738 4.6961 4.5274 4.1542 3.5427
H10 2.1884 1.0999 2.7978 2.1591 3.5579 2.6501 3.0862 2.5305 1.7784 3.2076 3.1157 4.3824 3.7738 3.7415 2.4525
H11 2.2281 2.8782 1.0979 4.2856 2.1057 5.3932 2.5738 3.1157 2.6405 3.2076 4.5683 2.4570 3.0925 6.3704 5.5509
H12 2.8782 2.2281 4.2856 1.0979 5.3932 2.1057 2.6405 3.2076 2.5738 3.1157 4.5683 6.3704 5.5509 2.4570 3.0925
H13 3.5284 4.5013 2.1221 5.8903 1.0934 6.7298 4.1542 3.7415 4.6961 4.3824 2.4570 6.3704 1.8578 7.7461 6.6104
H14 2.7892 3.9150 2.1210 5.0184 1.0938 5.6756 3.5427 2.4525 4.5274 3.7738 3.0925 5.5509 1.8578 6.6104 5.5462
H15 4.5013 3.5284 5.8903 2.1221 6.7298 1.0934 4.6961 4.3824 4.1542 3.7415 6.3704 2.4570 7.7461 6.6104 1.8578
H16 3.9150 2.7892 5.0184 2.1210 5.6756 1.0938 4.5274 3.7738 3.5427 2.4525 5.5509 3.0925 6.6104 5.5462 1.8578
Maximum atom distance is 7.7461Å 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 111.819 C1 C3 C5 124.549
C2 C1 C3 111.819 C2 C4 C6 124.549
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.495 C1 C2 H10 109.547
C1 C3 H11 115.478 C2 C1 H7 108.495
C2 C1 H8 109.547 C2 C4 H12 115.478
C3 C1 H7 109.514 C3 C1 H8 109.728
C3 C5 H13 121.923 C3 C5 H14 121.779
C4 C2 H9 109.514 C4 C2 H10 109.728
C4 C6 H15 121.923 C4 C6 H16 121.779
C5 C3 H11 119.971 C6 C4 H12 119.971
H7 C1 H8 107.637 H9 C2 H10 107.637
H13 C5 H14 116.297 H15 C6 H16 116.297

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