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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/6-31G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4235 0.6451 -0.2919   -0.2138 -0.4678 0.6451
C2 0.4235 -0.6451 -0.2919   -0.3612 0.3662 -0.6451
C3 0.4235 1.8869 -0.3350   -0.4036 0.3587 1.8869
C4 -0.4235 -1.8869 -0.3350   -0.2562 -0.4753 -1.8869
C5 0.4420 2.8317 0.5918   0.5059 0.5383 2.8317
C6 -0.4420 -2.8317 0.5918   0.6597 -0.3323 -2.8317
H7 -1.0856 0.6296 -1.1557   -0.9492 -1.2701 0.6296
H8 -1.0578 0.6565 0.5881   0.7632 -0.9393 0.6565
H9 1.0856 -0.6296 -1.1557   -1.3270 0.8679 -0.6296
H10 1.0578 -0.6565 0.5881   0.3951 1.1440 -0.6565
H11 1.0611 1.9865 -1.1991   -1.3654 0.8363 1.9865
H12 -1.0611 -1.9865 -1.1991   -0.9962 -1.2536 -1.9865
H13 1.0726 3.6963 0.5067   0.3123 1.1444 3.6963
H14 -0.1749 2.7770 1.4705   1.4785 0.0836 2.7770
H15 -1.0726 -3.6963 0.5067   0.6856 -0.9681 -3.6963
H16 0.1749 -2.7770 1.4705   1.4177 0.4281 -2.7770
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14 H15 H16
C1 1.5433 1.5037 2.5323 2.5122 3.5874 1.0885 1.0848 2.1559 2.1593 2.1969 2.8556 3.4908 2.7773 4.4616 3.8955
C2 1.5433 2.5323 1.5037 3.5874 2.5122 2.1559 2.1593 1.0885 1.0848 2.8556 2.1969 4.4616 3.8955 3.4908 2.7773
C3 1.5037 2.5323 3.8677 1.3236 4.8860 2.1288 2.1354 2.7285 2.7791 1.0785 4.2372 2.0985 2.1001 5.8411 5.0074
C4 2.5323 1.5037 3.8677 4.8860 1.3236 2.7285 2.7791 2.1288 2.1354 4.2372 1.0785 5.8411 5.0074 2.0985 2.1001
C5 2.5122 3.5874 1.3236 4.8860 5.7320 3.1995 2.6421 3.9304 3.5421 2.0748 5.3555 1.0735 1.0751 6.7019 5.6834
C6 3.5874 2.5122 4.8860 1.3236 5.7320 3.9304 3.5421 3.1995 2.6421 5.3555 2.0748 6.7019 5.6834 1.0735 1.0751
H7 1.0885 2.1559 2.1288 2.7285 3.1995 3.9304 1.7442 2.5099 3.0477 2.5400 2.6165 4.1019 3.5125 4.6343 4.4823
H8 1.0848 2.1593 2.1354 2.7791 2.6421 3.5421 1.7442 3.0477 2.4898 3.0745 3.1905 3.7129 2.4606 4.3535 3.7533
H9 2.1559 1.0885 2.7285 2.1288 3.9304 3.1995 2.5099 3.0477 1.7442 2.6165 2.5400 4.6343 4.4823 4.1019 3.5125
H10 2.1593 1.0848 2.7791 2.1354 3.5421 2.6421 3.0477 2.4898 1.7442 3.1905 3.0745 4.3535 3.7533 3.7129 2.4606
H11 2.1969 2.8556 1.0785 4.2372 2.0748 5.3555 2.5400 3.0745 2.6165 3.1905 4.5043 2.4152 3.0462 6.3052 5.5320
H12 2.8556 2.1969 4.2372 1.0785 5.3555 2.0748 2.6165 3.1905 2.5400 3.0745 4.5043 6.3052 5.5320 2.4152 3.0462
H13 3.4908 4.4616 2.0985 5.8411 1.0735 6.7019 4.1019 3.7129 4.6343 4.3535 2.4152 6.3052 1.8249 7.6975 6.6059
H14 2.7773 3.8955 2.1001 5.0074 1.0751 5.6834 3.5125 2.4606 4.4823 3.7533 3.0462 5.5320 1.8249 6.6059 5.5650
H15 4.4616 3.4908 5.8411 2.0985 6.7019 1.0735 4.6343 4.3535 4.1019 3.7129 6.3052 2.4152 7.6975 6.6059 1.8249
H16 3.8955 2.7773 5.0074 2.1001 5.6834 1.0751 4.4823 3.7533 3.5125 2.4606 5.5320 3.0462 6.6059 5.5650 1.8249
Maximum atom distance is 7.6975Å 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 112.413 C1 C3 C5 125.262
C2 C1 C3 112.413 C2 C4 C6 125.262
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H9 108.779 C1 C2 H10 109.248
C1 C3 H11 115.607 C2 C1 H7 108.779
C2 C1 H8 109.248 C2 C4 H12 115.607
C3 C1 H7 109.369 C3 C1 H8 110.111
C3 C5 H13 121.842 C3 C5 H14 121.868
C4 C2 H9 109.369 C4 C2 H10 110.111
C4 C6 H15 121.842 C4 C6 H16 121.868
C5 C3 H11 119.130 C6 C4 H12 119.130
H7 C1 H8 106.750 H9 C2 H10 106.750
H13 C5 H14 116.289 H15 C6 H16 116.289

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