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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

PBEPBEultrafine/aug-cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4214 0.6477 -0.2861   -0.2177 -0.4605 0.6477
C2 0.4214 -0.6477 -0.2861   -0.3476 0.3723 -0.6477
C3 0.4214 1.8860 -0.3365   -0.3974 0.3645 1.8860
C4 -0.4214 -1.8860 -0.3365   -0.2675 -0.4683 -1.8860
C5 0.4341 2.8495 0.5888   0.5149 0.5197 2.8495
C6 -0.4341 -2.8495 0.5888   0.6487 -0.3381 -2.8495
H7 -1.0912 0.6247 -1.1642   -0.9820 -1.2577 0.6247
H8 -1.0680 0.6666 0.6046   0.7621 -0.9620 0.6666
H9 1.0912 -0.6247 -1.1642   -1.3185 0.8987 -0.6247
H10 1.0680 -0.6666 0.6046   0.4327 1.1484 -0.6666
H11 1.0809 1.9801 -1.2074   -1.3596 0.8818 1.9801
H12 -1.0809 -1.9801 -1.2074   -1.0263 -1.2541 -1.9801
H13 1.0764 3.7256 0.4946   0.3227 1.1398 3.7256
H14 -0.2037 2.7964 1.4745   1.4882 0.0261 2.7964
H15 -1.0764 -3.7256 0.4946   0.6547 -0.9872 -3.7256
H16 0.2037 -2.7964 1.4745   1.4254 0.4286 -2.7964
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5455 1.4987 2.5342 2.5189 3.6050 1.1047 1.1008 2.1629 2.1769 2.2093 2.8617 3.5108 2.7863 4.4905 3.9182
C2 1.5455 2.5342 1.4987 3.6050 2.5189 2.1629 2.1769 1.1047 1.1008 2.8617 2.2093 4.4905 3.9182 3.5108 2.7863
C3 1.4987 2.5342 3.8649 1.3359 4.9003 2.1364 2.1426 2.7271 2.7963 1.0965 4.2381 2.1222 2.1211 5.8672 5.0250
C4 2.5342 1.4987 3.8649 4.9003 1.3359 2.7271 2.7963 2.1364 2.1426 4.2381 1.0965 5.8672 5.0250 2.1222 2.1211
C5 2.5189 3.6050 1.3359 4.9003 5.7647 3.2171 2.6498 3.9465 3.5728 2.0978 5.3709 1.0904 1.0927 6.7470 5.7195
C6 3.6050 2.5189 4.9003 1.3359 5.7647 3.9465 3.5728 3.2171 2.6498 5.3709 2.0978 6.7470 5.7195 1.0904 1.0927
H7 1.1047 2.1629 2.1364 2.7271 3.2171 3.9465 1.7695 2.5147 3.0754 2.5607 2.6051 4.1311 3.5308 4.6558 4.5103
H8 1.1008 2.1769 2.1426 2.7963 2.6498 3.5728 1.7695 3.0754 2.5178 3.1026 3.2076 3.7374 2.4576 4.3935 3.7902
H9 2.1629 1.1047 2.7271 2.1364 3.9465 3.2171 2.5147 3.0754 1.7695 2.6051 2.5607 4.6558 4.5103 4.1311 3.5308
H10 2.1769 1.1008 2.7963 2.1426 3.5728 2.6498 3.0754 2.5178 1.7695 3.2076 3.1026 4.3935 3.7902 3.7374 2.4576
H11 2.2093 2.8617 1.0965 4.2381 2.0978 5.3709 2.5607 3.1026 2.6051 3.2076 4.5117 2.4380 3.0836 6.3329 5.5476
H12 2.8617 2.2093 4.2381 1.0965 5.3709 2.0978 2.6051 3.2076 2.5607 3.1026 4.5117 6.3329 5.5476 2.4380 3.0836
H13 3.5108 4.4905 2.1222 5.8672 1.0904 6.7470 4.1311 3.7374 4.6558 4.3935 2.4380 6.3329 1.8607 7.7559 6.6526
H14 2.7863 3.9182 2.1211 5.0250 1.0927 5.7195 3.5308 2.4576 4.5103 3.7902 3.0836 5.5476 1.8607 6.6526 5.6075
H15 4.4905 3.5108 5.8672 2.1222 6.7470 1.0904 4.6558 4.3935 4.1311 3.7374 6.3329 2.4380 7.7559 6.6526 1.8607
H16 3.9182 2.7863 5.0250 2.1211 5.7195 1.0927 4.5103 3.7902 3.5308 2.4576 5.5476 3.0836 6.6526 5.6075 1.8607
Maximum atom distance is 7.7559Å 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 112.695 C1 C3 C5 125.304
C2 C1 C3 112.695 C2 C4 C6 125.304
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.249 C1 C2 H10 109.552
C1 C3 H11 115.840 C2 C1 H7 108.249
C2 C1 H8 109.552 C2 C4 H12 115.840
C3 C1 H7 109.361 C3 C1 H8 110.084
C3 C5 H13 121.684 C3 C5 H14 121.386
C4 C2 H9 109.361 C4 C2 H10 110.084
C4 C6 H15 121.684 C4 C6 H16 121.386
C5 C3 H11 118.852 C6 C4 H12 118.852
H7 C1 H8 106.705 H9 C2 H10 106.705
H13 C5 H14 116.930 H15 C6 H16 116.930

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