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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

MP2/6-311G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.6938   0.6485 0.2467 0.0000
C2 0.0000 1.2402 -0.1613   -0.1508 -0.0573 1.2402
C3 0.0000 -1.2402 -0.1613   -0.1508 -0.0573 -1.2402
C4 1.0019 2.1288 -0.2035   -0.5464 0.8640 2.1288
C5 -1.0019 -2.1288 -0.2035   0.1660 -1.0088 -2.1288
H6 -0.8859 -0.0087 1.3412   1.5685 -0.3511 -0.0087
H7 0.8859 0.0087 1.3412   0.9386 1.3048 0.0087
H8 -0.8737 1.3824 -0.7969   -0.4342 -1.1000 1.3824
H9 0.8737 -1.3824 -0.7969   -1.0555 0.5333 -1.3824
H10 0.9617 2.9971 -0.8528   -1.1390 0.5956 2.9971
H11 -0.9617 -2.9971 -0.8528   -0.4552 -1.2021 -2.9971
H12 1.8862 2.0057 0.4160   -0.2818 1.9108 2.0057
H13 -1.8862 -2.0057 0.4160   1.0594 -1.6150 -2.0057
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13
C1 1.5065 1.5065 2.5181 2.5181 1.0972 1.0972 2.2128 2.2128 3.5071 3.5071 2.7672 2.7672
C2 1.5065 2.4805 1.3398 3.5151 2.1453 2.1352 1.0898 2.8364 2.1189 4.3998 2.1158 3.7983
C3 1.5065 2.4805 3.5151 1.3398 2.1352 2.1453 2.8364 1.0898 4.3998 2.1189 3.7983 2.1158
C4 2.5181 1.3398 3.5151 4.7055 3.2432 2.6257 2.1040 3.5632 1.0850 5.5274 1.0867 5.0811
C5 2.5181 3.5151 1.3398 4.7055 2.6257 3.2432 3.5632 2.1040 5.5274 1.0850 5.0811 1.0867
H6 1.0972 2.1453 2.1352 3.2432 2.6257 1.7718 2.5508 3.0911 4.1548 3.7082 3.5494 2.4175
H7 1.0972 2.1352 2.1453 2.6257 3.2432 1.7718 3.0911 2.5508 3.7082 4.1548 2.4175 3.5494
H8 2.2128 1.0898 2.8364 2.1040 3.5632 2.5508 3.0911 3.2707 2.4453 4.3807 3.0784 3.7383
H9 2.2128 2.8364 1.0898 3.5632 2.1040 3.0911 2.5508 3.2707 4.3807 2.4453 3.7383 3.0784
H10 3.5071 2.1189 4.3998 1.0850 5.5274 4.1548 3.7082 2.4453 4.3807 6.2953 1.8568 5.8948
H11 3.5071 4.3998 2.1189 5.5274 1.0850 3.7082 4.1548 4.3807 2.4453 6.2953 5.8948 1.8568
H12 2.7672 2.1158 3.7983 1.0867 5.0811 3.5494 2.4175 3.0784 3.7383 1.8568 5.8948 5.5065
H13 2.7672 3.7983 2.1158 5.0811 1.0867 2.4175 3.5494 3.7383 3.0784 5.8948 1.8568 5.5065
Maximum atom distance is 6.2953Å 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 124.326 C1 C3 C5 124.326
C2 C1 C3 110.829
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 116.005 C1 C3 H9 116.005
C2 C1 H6 109.965 C2 C1 H7 109.170
C2 C4 H10 121.464 C2 C4 H12 121.024
C3 C1 H6 109.170 C3 C1 H7 109.965
C3 C5 H11 121.464 C3 C5 H13 121.024
C4 C2 H8 119.647 C5 C3 H9 119.647
H6 C1 H7 107.683 H10 C4 H12 117.512
H11 C5 H13 117.512

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