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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

B3LYPultrafine/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4218 0.6475 -0.2949   -0.2271 -0.4619 0.6475
C2 0.4218 -0.6475 -0.2949   -0.3559 0.3718 -0.6475
C3 0.4218 1.8899 -0.3363   -0.3967 0.3655 1.8899
C4 -0.4218 -1.8899 -0.3363   -0.2679 -0.4682 -1.8899
C5 0.4443 2.8369 0.5968   0.5219 0.5302 2.8369
C6 -0.4443 -2.8369 0.5968   0.6577 -0.3479 -2.8369
H7 -1.0879 0.6316 -1.1685   -0.9886 -1.2535 0.6316
H8 -1.0684 0.6604 0.5883   0.7445 -0.9660 0.6604
H9 1.0879 -0.6316 -1.1685   -1.3209 0.8967 -0.6316
H10 1.0684 -0.6604 0.5883   0.4182 1.1457 -0.6604
H11 1.0680 1.9950 -1.2086   -1.3575 0.8709 1.9950
H12 -1.0680 -1.9950 -1.2086   -1.0313 -1.2400 -1.9950
H13 1.0821 3.7106 0.5097   0.3385 1.1472 3.7106
H14 -0.1790 2.7783 1.4854   1.4953 0.0500 2.7783
H15 -1.0821 -3.7106 0.5097   0.6690 -0.9915 -3.7106
H16 0.1790 -2.7783 1.4854   1.4407 0.4037 -2.7783
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5456 1.5023 2.5377 2.5177 3.5968 1.0986 1.0947 2.1630 2.1706 2.2068 2.8697 3.5060 2.7873 4.4807 3.9073
C2 1.5456 2.5377 1.5023 3.5968 2.5177 2.1630 2.1706 1.0986 1.0947 2.8697 2.2068 4.4807 3.9073 3.5060 2.7873
C3 1.5023 2.5377 3.8727 1.3297 4.8952 2.1342 2.1417 2.7375 2.7887 1.0906 4.2511 2.1135 2.1140 5.8603 5.0169
C4 2.5377 1.5023 3.8727 4.8952 1.3297 2.7375 2.7887 2.1342 2.1417 4.2511 1.0906 5.8603 5.0169 2.1135 2.1140
C5 2.5177 3.5968 1.3297 4.8952 5.7430 3.2136 2.6506 3.9447 3.5526 2.0874 5.3752 1.0852 1.0870 6.7237 5.6913
C6 3.5968 2.5177 4.8952 1.3297 5.7430 3.9447 3.5526 3.2136 2.6506 5.3752 2.0874 6.7237 5.6913 1.0852 1.0870
H7 1.0986 2.1630 2.1342 2.7375 3.2136 3.9447 1.7571 2.5158 3.0668 2.5511 2.6269 4.1238 3.5324 4.6553 4.5028
H8 1.0947 2.1706 2.1417 2.7887 2.6506 3.5526 1.7571 3.0668 2.5121 3.0942 3.2062 3.7329 2.4661 4.3718 3.7664
H9 2.1630 1.0986 2.7375 2.1342 3.9447 3.2136 2.5158 3.0668 1.7571 2.6269 2.5511 4.6553 4.5028 4.1238 3.5324
H10 2.1706 1.0947 2.7887 2.1417 3.5526 2.6506 3.0668 2.5121 1.7571 3.2062 3.0942 4.3718 3.7664 3.7329 2.4661
H11 2.2068 2.8697 1.0906 4.2511 2.0874 5.3752 2.5511 3.0942 2.6269 3.2062 4.5257 2.4282 3.0702 6.3348 5.5527
H12 2.8697 2.2068 4.2511 1.0906 5.3752 2.0874 2.6269 3.2062 2.5511 3.0942 4.5257 6.3348 5.5527 2.4282 3.0702
H13 3.5060 4.4807 2.1135 5.8603 1.0852 6.7237 4.1238 3.7329 4.6553 4.3718 2.4282 6.3348 1.8470 7.7304 6.6237
H14 2.7873 3.9073 2.1140 5.0169 1.0870 5.6913 3.5324 2.4661 4.5028 3.7664 3.0702 5.5527 1.8470 6.6237 5.5681
H15 4.4807 3.5060 5.8603 2.1135 6.7237 1.0852 4.6553 4.3718 4.1238 3.7329 6.3348 2.4282 7.7304 6.6237 1.8470
H16 3.9073 2.7873 5.0169 2.1140 5.6913 1.0870 4.5028 3.7664 3.5324 2.4661 5.5527 3.0702 6.6237 5.5681 1.8470
Maximum atom distance is 7.7304Å 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 112.731 C1 C3 C5 125.394
C2 C1 C3 112.731 C2 C4 C6 125.394
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.588 C1 C2 H10 109.406
C1 C3 H11 115.748 C2 C1 H7 108.588
C2 C1 H8 109.406 C2 C4 H12 115.748
C3 C1 H7 109.303 C3 C1 H8 110.131
C3 C5 H13 121.808 C3 C5 H14 121.707
C4 C2 H9 109.303 C4 C2 H10 110.131
C4 C6 H15 121.808 C4 C6 H16 121.707
C5 C3 H11 118.855 C6 C4 H12 118.855
H7 C1 H8 106.475 H9 C2 H10 106.475
H13 C5 H14 116.484 H15 C6 H16 116.484

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