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Geometry for C5H6 (1,3-Cyclopentadiene) 1A1 C2V

1910171554
InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2 INChIKey=ZSWFCLXCOIISFI-UHFFFAOYSA-N

mPW1PW91/6-311G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.8750 0.0000 1.8722   1.8722 0.8750 0.0000
H2 -0.8750 0.0000 1.8722   1.8722 -0.8750 0.0000
H3 0.0000 2.2056 0.6085   0.6085 0.0000 2.2056
H4 0.0000 -2.2056 0.6085   0.6085 0.0000 -2.2056
H5 0.0000 1.3464 -1.8783   -1.8783 0.0000 1.3464
H6 0.0000 -1.3464 -1.8783   -1.8783 0.0000 -1.3464
C7 0.0000 1.1743 0.2816   0.2816 0.0000 1.1743
C8 0.0000 -1.1743 0.2816   0.2816 0.0000 -1.1743
C9 0.0000 0.0000 1.2095   1.2095 0.0000 0.0000
C10 0.0000 0.7316 -0.9867   -0.9867 0.0000 0.7316
C11 0.0000 -0.7316 -0.9867   -0.9867 0.0000 -0.7316
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 H6 C7 C8 C9 C10 C11
H1 1.7500 2.6883 2.6883 4.0798 4.0798 2.1621 2.1621 1.0976 3.0780 3.0780
H2 1.7500 2.6883 2.6883 4.0798 4.0798 2.1621 2.1621 1.0976 3.0780 3.0780
H3 2.6883 2.6883 4.4111 2.6310 4.3359 1.0818 3.3956 2.2860 2.1719 3.3424
H4 2.6883 2.6883 4.4111 4.3359 2.6310 3.3956 1.0818 2.2860 3.3424 2.1719
H5 4.0798 4.0798 2.6310 4.3359 2.6927 2.1667 3.3194 3.3686 1.0830 2.2612
H6 4.0798 4.0798 4.3359 2.6310 2.6927 3.3194 2.1667 3.3686 2.2612 1.0830
C7 2.1621 2.1621 1.0818 3.3956 2.1667 3.3194 2.3486 1.4967 1.3433 2.2894
C8 2.1621 2.1621 3.3956 1.0818 3.3194 2.1667 2.3486 1.4967 2.2894 1.3433
C9 1.0976 1.0976 2.2860 2.2860 3.3686 3.3686 1.4967 1.4967 2.3149 2.3149
C10 3.0780 3.0780 2.1719 3.3424 1.0830 2.2612 1.3433 2.2894 2.3149 1.4633
C11 3.0780 3.0780 3.3424 2.1719 2.2612 1.0830 2.2894 1.3433 2.3149 1.4633
Maximum atom distance is 4.4111Å between atoms H3 and H4.
picture of 1,3-Cyclopentadiene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C7 C9 C8 103.366 C7 C10 C11 109.241
C8 C11 C10 109.241 C9 C7 C10 109.076
C9 C8 C11 109.076
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C9 H2 105.724 H1 C9 C7 111.982
H1 C9 C8 111.982 H2 C9 C7 111.982
H2 C9 C8 111.982 H3 C7 C9 124.094
H3 C7 C10 126.830 H4 C8 C9 124.094
H4 C8 C11 126.830 H5 C10 C7 126.174
H5 C10 C11 124.585 H6 C11 C8 126.174
H6 C11 C10 124.585

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