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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

B2PLYP/6-311G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4231 0.6451 -0.3045   -0.2345 -0.4655 0.6451
C2 0.4231 -0.6451 -0.3045   -0.3670 0.3701 -0.6451
C3 0.4231 1.8849 -0.3411   -0.4031 0.3644 1.8849
C4 -0.4231 -1.8849 -0.3411   -0.2706 -0.4713 -1.8849
C5 0.4473 2.8200 0.6093   0.5317 0.5372 2.8200
C6 -0.4473 -2.8200 0.6093   0.6718 -0.3464 -2.8200
H7 -1.0862 0.6292 -1.1784   -0.9938 -1.2574 0.6292
H8 -1.0643 0.6572 0.5817   0.7412 -0.9600 0.6572
H9 1.0862 -0.6292 -1.1784   -1.3340 0.8882 -0.6292
H10 1.0643 -0.6572 0.5817   0.4078 1.1423 -0.6572
H11 1.0668 1.9992 -1.2116   -1.3637 0.8639 1.9992
H12 -1.0668 -1.9992 -1.2116   -1.0295 -1.2434 -1.9992
H13 1.0867 3.6912 0.5331   0.3563 1.1568 3.6912
H14 -0.1772 2.7418 1.4932   1.5025 0.0589 2.7418
H15 -1.0867 -3.6912 0.5331   0.6967 -0.9898 -3.6912
H16 0.1772 -2.7418 1.4932   1.4470 0.4089 -2.7418
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5429 1.5015 2.5303 2.5145 3.5836 1.0972 1.0940 2.1600 2.1665 2.2082 2.8686 3.5014 2.7729 4.4660 3.8812
C2 1.5429 2.5303 1.5015 3.5836 2.5145 2.1600 2.1665 1.0972 1.0940 2.8686 2.2082 4.4660 3.8812 3.5014 2.7729
C3 1.5015 2.5303 3.8636 1.3334 4.8782 2.1345 2.1380 2.7316 2.7794 1.0887 4.2501 2.1135 2.1117 5.8426 4.9832
C4 2.5303 1.5015 3.8636 4.8782 1.3334 2.7316 2.7794 2.1345 2.1380 4.2501 1.0887 5.8426 4.9832 2.1135 2.1117
C5 2.5145 3.5836 1.3334 4.8782 5.7105 3.2167 2.6388 3.9371 3.5316 2.0912 5.3696 1.0833 1.0851 6.6898 5.6381
C6 3.5836 2.5145 4.8782 1.3334 5.7105 3.9371 3.5316 3.2167 2.6388 5.3696 2.0912 6.6898 5.6381 1.0833 1.0851
H7 1.0972 2.1600 2.1345 2.7316 3.2167 3.9371 1.7605 2.5106 3.0623 2.5522 2.6286 4.1263 3.5253 4.6470 4.4830
H8 1.0940 2.1665 2.1380 2.7794 2.6388 3.5316 1.7605 3.0623 2.5017 3.0917 3.2050 3.7194 2.4420 4.3487 3.7317
H9 2.1600 1.0972 2.7316 2.1345 3.9371 3.2167 2.5106 3.0623 1.7605 2.6286 2.5522 4.6470 4.4830 4.1263 3.5253
H10 2.1665 1.0940 2.7794 2.1380 3.5316 2.6388 3.0623 2.5017 1.7605 3.2050 3.0917 4.3487 3.7317 3.7194 2.4420
H11 2.2082 2.8686 1.0887 4.2501 2.0912 5.3696 2.5522 3.0917 2.6286 3.2050 4.5320 2.4305 3.0684 6.3294 5.5303
H12 2.8686 2.2082 4.2501 1.0887 5.3696 2.0912 2.6286 3.2050 2.5522 3.0917 4.5320 6.3294 5.5303 2.4305 3.0684
H13 3.5014 4.4660 2.1135 5.8426 1.0833 6.6898 4.1263 3.7194 4.6470 4.3487 2.4305 6.3294 1.8495 7.6956 6.5675
H14 2.7729 3.8812 2.1117 4.9832 1.0851 5.6381 3.5253 2.4420 4.4830 3.7317 3.0684 5.5303 1.8495 6.5675 5.4951
H15 4.4660 3.5014 5.8426 2.1135 6.6898 1.0833 4.6470 4.3487 4.1263 3.7194 6.3294 2.4305 7.6956 6.5675 1.8495
H16 3.8812 2.7729 4.9832 2.1117 5.6381 1.0851 4.4830 3.7317 3.5253 2.4420 5.5303 3.0684 6.5675 5.4951 1.8495
Maximum atom distance is 7.6956Å 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 112.423 C1 C3 C5 124.887
C2 C1 C3 112.423 C2 C4 C6 124.887
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.624 C1 C2 H10 109.313
C1 C3 H11 116.059 C2 C1 H7 108.624
C2 C1 H8 109.313 C2 C4 H12 116.059
C3 C1 H7 109.464 C3 C1 H8 109.930
C3 C5 H13 121.639 C3 C5 H14 121.305
C4 C2 H9 109.464 C4 C2 H10 109.930
C4 C6 H15 121.639 C4 C6 H16 121.305
C5 C3 H11 119.047 C6 C4 H12 119.047
H7 C1 H8 106.927 H9 C2 H10 106.927
H13 C5 H14 117.056 H15 C6 H16 117.056

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