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Geometry for C5H8 (1,4-Pentadiene) 1A C2

1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2 INChIKey=QYZLKGVUSQXAMU-UHFFFAOYSA-N

wB97X-D/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6667   0.0000 0.6667 0.0000
C2 0.0000 1.2470 -0.1788   1.1736 -0.1788 -0.4218
C3 0.0000 -1.2470 -0.1788   -1.1736 -0.1788 0.4218
C4 0.9610 2.1649 -0.1764   2.3623 -0.1764 0.1722
C5 -0.9610 -2.1649 -0.1764   -2.3623 -0.1764 -0.1722
H6 -0.8837 -0.0059 1.3187   -0.3044 1.3187 -0.8296
H7 0.8837 0.0059 1.3187   0.3044 1.3187 0.8296
H8 -0.8566 1.3665 -0.8419   0.9963 -0.8419 -1.2683
H9 0.8566 -1.3665 -0.8419   -0.9963 -0.8419 1.2683
H10 0.9124 3.0435 -0.8129   3.1728 -0.8129 -0.1707
H11 -0.9124 -3.0435 -0.8129   -3.1728 -0.8129 0.1707
H12 1.8338 2.0747 0.4672   2.5726 0.4672 1.0240
H13 -1.8338 -2.0747 0.4672   -2.5726 0.4672 -1.0240
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5067 1.5067 2.5142 2.5142 1.0982 1.0982 2.2084 2.2084 3.5050 3.5050 2.7761 2.7761
C2 1.5067 2.4941 1.3289 3.5447 2.1432 2.1363 1.0898 2.8292 2.1124 4.4321 2.1130 3.8489
C3 1.5067 2.4941 3.5447 1.3289 2.1363 2.1432 2.8292 1.0898 4.4321 2.1124 3.8489 2.1130
C4 2.5142 1.3289 3.5447 4.7372 3.2173 2.6273 2.0938 3.5951 1.0861 5.5716 1.0881 5.1185
C5 2.5142 3.5447 1.3289 4.7372 2.6273 3.2173 3.5951 2.0938 5.5716 1.0861 5.1185 1.0881
H6 1.0982 2.1432 2.1363 3.2173 2.6273 1.7674 2.5598 3.0900 4.1315 3.7111 3.5268 2.4305
H7 1.0982 2.1363 2.1432 2.6273 3.2173 1.7674 3.0900 2.5598 3.7111 4.1315 2.4305 3.5268
H8 2.2084 1.0898 2.8292 2.0938 3.5951 2.5598 3.0900 3.2256 2.4378 4.4105 3.0746 3.8092
H9 2.2084 2.8292 1.0898 3.5951 2.0938 3.0900 2.5598 3.2256 4.4105 2.4378 3.8092 3.0746
H10 3.5050 2.1124 4.4321 1.0861 5.5716 4.1315 3.7111 2.4378 4.4105 6.3547 1.8510 5.9478
H11 3.5050 4.4321 2.1124 5.5716 1.0861 3.7111 4.1315 4.4105 2.4378 6.3547 5.9478 1.8510
H12 2.7761 2.1130 3.8489 1.0881 5.1185 3.5268 2.4305 3.0746 3.8092 1.8510 5.9478 5.5378
H13 2.7761 3.8489 2.1130 5.1185 1.0881 2.4305 3.5268 3.8092 3.0746 5.9478 1.8510 5.5378
Maximum atom distance is 6.3547Å between atoms H10 and H11.
picture of 1,4-Pentadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 124.796 C1 C3 C5 124.796
C2 C1 C3 111.723
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 115.605 C1 C3 H9 115.605
C2 C1 H6 109.734 C2 C1 H7 109.191
C2 C4 H10 121.693 C2 C4 H12 121.586
C3 C1 H6 109.191 C3 C1 H7 109.734
C3 C5 H11 121.693 C3 C5 H13 121.586
C4 C2 H8 119.590 C5 C3 H9 119.590
H6 C1 H7 107.161 H10 C4 H12 116.720
H11 C5 H13 116.720

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