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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

wB97X-D/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.8794 0.0000 1.8722   0.0000 1.8722 0.8794
H2 -0.8794 0.0000 1.8722   0.0000 1.8722 -0.8794
H3 0.0000 2.2100 0.6087   2.2100 0.6087 0.0000
H4 0.0000 -2.2100 0.6087   -2.2100 0.6087 0.0000
H5 0.0000 1.3479 -1.8808   1.3479 -1.8808 0.0000
H6 0.0000 -1.3479 -1.8808   -1.3479 -1.8808 0.0000
C7 0.0000 1.1775 0.2811   1.1775 0.2811 0.0000
C8 0.0000 -1.1775 0.2811   -1.1775 0.2811 0.0000
C9 0.0000 0.0000 1.2124   0.0000 1.2124 0.0000
C10 0.0000 0.7335 -0.9874   0.7335 -0.9874 0.0000
C11 0.0000 -0.7335 -0.9874   -0.7335 -0.9874 0.0000
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 H6 C7 C8 C9 C10 C11
H1 1.7588 2.6933 2.6933 4.0835 4.0835 2.1660 2.1660 1.0994 3.0804 3.0804
H2 1.7588 2.6933 2.6933 4.0835 4.0835 2.1660 2.1660 1.0994 3.0804 3.0804
H3 2.6933 2.6933 4.4201 2.6345 4.3424 1.0832 3.4034 2.2910 2.1743 3.3484
H4 2.6933 2.6933 4.4201 4.3424 2.6345 3.4034 1.0832 2.2910 3.3484 2.1743
H5 4.0835 4.0835 2.6345 4.3424 2.6959 2.1686 3.3244 3.3741 1.0843 2.2651
H6 4.0835 4.0835 4.3424 2.6345 2.6959 3.3244 2.1686 3.3741 2.2651 1.0843
C7 2.1660 2.1660 1.0832 3.4034 2.1686 3.3244 2.3551 1.5013 1.3440 2.2937
C8 2.1660 2.1660 3.4034 1.0832 3.3244 2.1686 2.3551 1.5013 2.2937 1.3440
C9 1.0994 1.0994 2.2910 2.2910 3.3741 3.3741 1.5013 1.5013 2.3189 2.3189
C10 3.0804 3.0804 2.1743 3.3484 1.0843 2.2651 1.3440 2.2937 2.3189 1.4670
C11 3.0804 3.0804 3.3484 2.1743 2.2651 1.0843 2.2937 1.3440 2.3189 1.4670
Maximum atom distance is 4.4201Å 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 103.321 C7 C10 C11 109.292
C8 C11 C10 109.292 C9 C7 C10 109.047
C9 C8 C11 109.047
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C9 H2 106.241 H1 C9 C7 111.856
H1 C9 C8 111.856 H2 C9 C7 111.856
H2 C9 C8 111.856 H3 C7 C9 124.058
H3 C7 C10 126.894 H4 C8 C9 124.058
H4 C8 C11 126.894 H5 C10 C7 126.187
H5 C10 C11 124.520 H6 C11 C8 126.187
H6 C11 C10 124.520

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