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Geometry for C5H8 (2,3-Pentadiene) 1A C1

1910171554
InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2H3 INChIKey=PODAMDNJNMAKAZ-UHFFFAOYSA-N

PBE1PBE/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 0.4123   0.3942 -0.1207 0.0000
C2 0.0000 1.3084 0.4118   0.3937 -0.1205 1.3084
C3 0.0000 -1.3084 0.4118   0.3937 -0.1205 -1.3084
C4 -0.8709 2.1702 -0.4585   -0.6934 -0.6985 2.1702
C5 0.8709 -2.1702 -0.4585   -0.1834 0.9670 -2.1702
H6 0.6801 1.8278 1.0899   1.2413 0.3312 1.8278
H7 -0.6801 -1.8278 1.0899   0.8431 -0.9694 -1.8278
H8 -1.5113 2.8200 0.1511   -0.2980 -1.4893 2.8200
H9 -0.2623 2.8250 -1.0946   -1.1234 0.0696 2.8250
H10 -1.5119 1.5629 -1.1029   -1.4972 -1.1228 1.5629
H11 1.5113 -2.8200 0.1511   0.5870 1.4008 -2.8200
H12 0.2623 -2.8250 -1.0946   -0.9698 0.5713 -2.8250
H13 1.5119 -1.5629 -1.1029   -0.6119 1.7686 -1.5629
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.3084 1.3084 2.4953 2.4953 2.0646 2.0646 3.2100 3.2125 2.6503 3.2100 3.2125 2.6503
C2 1.3084 2.6169 1.5028 3.6901 1.0919 3.2800 2.1533 2.1536 2.1552 4.4040 4.4072 3.5811
C3 1.3084 2.6169 3.6901 1.5028 3.2800 1.0919 4.4040 4.4072 3.5811 2.1533 2.1536 2.1552
C4 2.4953 1.5028 3.6901 4.6768 2.2182 4.2916 1.0972 1.0972 1.0931 5.5631 5.1614 4.4754
C5 2.4953 3.6901 1.5028 4.6768 4.2916 2.2182 5.5631 5.1614 4.4754 1.0972 1.0972 1.0931
H6 2.0646 1.0919 3.2800 2.2182 4.2916 3.9005 2.5823 2.5797 3.1119 4.8139 5.1571 4.1228
H7 2.0646 3.2800 1.0919 4.2916 2.2182 3.9005 4.8139 5.1571 4.1228 2.5823 2.5797 3.1119
H8 3.2100 2.1533 4.4040 1.0972 5.5631 2.5823 4.8139 1.7640 1.7756 6.3988 6.0467 5.4701
H9 3.2125 2.1536 4.4072 1.0972 5.1614 2.5797 5.1571 1.7640 1.7761 6.0467 5.6743 4.7330
H10 2.6503 2.1552 3.5811 1.0931 4.4754 3.1119 4.1228 1.7756 1.7761 5.4701 4.7330 4.3490
H11 3.2100 4.4040 2.1533 5.5631 1.0972 4.8139 2.5823 6.3988 6.0467 5.4701 1.7640 1.7756
H12 3.2125 4.4072 2.1536 5.1614 1.0972 5.1571 2.5797 6.0467 5.6743 4.7330 1.7640 1.7761
H13 2.6503 3.5811 2.1552 4.4754 1.0931 4.1228 3.1119 5.4701 4.7330 4.3490 1.7756 1.7761
Maximum atom distance is 6.3988Å between atoms H8 and H11.
picture of 2,3-Pentadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 125.006 C1 C3 C5 125.006
C2 C1 C3 179.951
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 118.385 C1 C3 H7 118.385
C2 C4 H8 110.859 C2 C4 H9 110.887
C2 C4 H10 111.262 C3 C5 H11 110.859
C3 C5 H12 110.887 C3 C5 H13 111.262
C4 C2 H6 116.608 C5 C3 H7 116.608
H8 C4 H9 107.001 H8 C4 H10 108.316
H9 C4 H10 108.365 H11 C5 H12 107.001
H11 C5 H13 108.316 H12 C5 H13 108.365

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