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/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.8947 0.0000 1.8854   1.8854 0.8947 0.0000
H2 -0.8947 0.0000 1.8854   1.8854 -0.8947 0.0000
H3 0.0000 2.2295 0.6203   0.6203 0.0000 2.2295
H4 0.0000 -2.2295 0.6203   0.6203 0.0000 -2.2295
H5 0.0000 1.3534 -1.9025   -1.9025 0.0000 1.3534
H6 0.0000 -1.3534 -1.9025   -1.9025 0.0000 -1.3534
C7 0.0000 1.1932 0.2843   0.2843 0.0000 1.1932
C8 0.0000 -1.1932 0.2843   0.2843 0.0000 -1.1932
C9 0.0000 0.0000 1.2310   1.2310 0.0000 0.0000
C10 0.0000 0.7416 -1.0003   -1.0003 0.0000 0.7416
C11 0.0000 -0.7416 -1.0003   -1.0003 0.0000 -0.7416
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 H6 C7 C8 C9 C10 C11
H1 1.7895 2.7150 2.7150 4.1207 4.1207 2.1881 2.1881 1.1085 3.1109 3.1109
H2 1.7895 2.7150 2.7150 4.1207 4.1207 2.1881 2.1881 1.1085 3.1109 3.1109
H3 2.7150 2.7150 4.4589 2.6706 4.3820 1.0894 3.4391 2.3116 2.2001 3.3843
H4 2.7150 2.7150 4.4589 4.3820 2.6706 3.4391 1.0894 2.3116 3.3843 2.2001
H5 4.1207 4.1207 2.6706 4.3820 2.7068 2.1927 3.3567 3.4133 1.0901 2.2810
H6 4.1207 4.1207 4.3820 2.6706 2.7068 3.3567 2.1927 3.4133 2.2810 1.0901
C7 2.1881 2.1881 1.0894 3.4391 2.1927 3.3567 2.3865 1.5232 1.3617 2.3224
C8 2.1881 2.1881 3.4391 1.0894 3.3567 2.1927 2.3865 1.5232 2.3224 1.3617
C9 1.1085 1.1085 2.3116 2.3116 3.4133 3.4133 1.5232 1.5232 2.3513 2.3513
C10 3.1109 3.1109 2.2001 3.3843 1.0901 2.2810 1.3617 2.3224 2.3513 1.4831
C11 3.1109 3.1109 3.3843 2.2001 2.2810 1.0901 2.3224 1.3617 2.3513 1.4831
Maximum atom distance is 4.4589Å 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 103.144 C7 C10 C11 109.372
C8 C11 C10 109.372 C9 C7 C10 109.056
C9 C8 C11 109.056
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C9 H2 107.636 H1 C9 C7 111.526
H1 C9 C8 111.526 H2 C9 C7 111.526
H2 C9 C8 111.526 H3 C7 C9 123.605
H3 C7 C10 127.339 H4 C8 C9 123.605
H4 C8 C11 127.339 H5 C10 C7 126.483
H5 C10 C11 124.145 H6 C11 C8 126.483
H6 C11 C10 124.145

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