return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

PBEPBE/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.8865 0.0000 1.8927   1.8927 0.8865 0.0000
H2 -0.8865 0.0000 1.8927   1.8927 -0.8865 0.0000
H3 0.0000 2.2298 0.6218   0.6218 0.0000 2.2298
H4 0.0000 -2.2298 0.6218   0.6218 0.0000 -2.2298
H5 0.0000 1.3580 -1.9033   -1.9033 0.0000 1.3580
H6 0.0000 -1.3580 -1.9033   -1.9033 0.0000 -1.3580
C7 0.0000 1.1843 0.2879   0.2879 0.0000 1.1843
C8 0.0000 -1.1843 0.2879   0.2879 0.0000 -1.1843
C9 0.0000 0.0000 1.2171   1.2171 0.0000 0.0000
C10 0.0000 0.7350 -0.9983   -0.9983 0.0000 0.7350
C11 0.0000 -0.7350 -0.9983   -0.9983 0.0000 -0.7350
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 H6 C7 C8 C9 C10 C11
H1 1.7730 2.7154 2.7154 4.1279 4.1279 2.1826 2.1826 1.1146 3.1119 3.1119
H2 1.7730 2.7154 2.7154 4.1279 4.1279 2.1826 2.1826 1.1146 3.1119 3.1119
H3 2.7154 2.7154 4.4596 2.6714 4.3873 1.0976 3.4304 2.3079 2.2044 3.3786
H4 2.7154 2.7154 4.4596 4.3873 2.6714 3.4304 1.0976 2.3079 3.3786 2.2044
H5 4.1279 4.1279 2.6714 4.3873 2.7160 2.1981 3.3563 3.4031 1.0987 2.2803
H6 4.1279 4.1279 4.3873 2.6714 2.7160 3.3563 2.1981 3.4031 2.2803 1.0987
C7 2.1826 2.1826 1.0976 3.4304 2.1981 3.3563 2.3685 1.5053 1.3624 2.3104
C8 2.1826 2.1826 3.4304 1.0976 3.3563 2.1981 2.3685 1.5053 2.3104 1.3624
C9 1.1146 1.1146 2.3079 2.3079 3.4031 3.4031 1.5053 1.5053 2.3341 2.3341
C10 3.1119 3.1119 2.2044 3.3786 1.0987 2.2803 1.3624 2.3104 2.3341 1.4700
C11 3.1119 3.1119 3.3786 2.2044 2.2803 1.0987 2.3104 1.3624 2.3341 1.4700
Maximum atom distance is 4.4596Å 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 103.764 C7 C10 C11 109.254
C8 C11 C10 109.254 C9 C7 C10 108.864
C9 C8 C11 108.864
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C9 H2 105.374 H1 C9 C7 111.973
H1 C9 C8 111.973 H2 C9 C7 111.973
H2 C9 C8 111.973 H3 C7 C9 124.171
H3 C7 C10 126.964 H4 C8 C9 124.171
H4 C8 C11 126.964 H5 C10 C7 126.202
H5 C10 C11 124.544 H6 C11 C8 126.202
H6 C11 C10 124.544

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