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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

BLYP/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.8803 0.0000 1.8949   1.8949 0.8803 0.0000
H2 -0.8803 0.0000 1.8949   1.8949 -0.8803 0.0000
H3 0.0000 2.2240 0.6172   0.6172 0.0000 2.2240
H4 0.0000 -2.2240 0.6172   0.6172 0.0000 -2.2240
H5 0.0000 1.3488 -1.8991   -1.8991 0.0000 1.3488
H6 0.0000 -1.3488 -1.8991   -1.8991 0.0000 -1.3488
C7 0.0000 1.1884 0.2832   0.2832 0.0000 1.1884
C8 0.0000 -1.1884 0.2832   0.2832 0.0000 -1.1884
C9 0.0000 0.0000 1.2234   1.2234 0.0000 0.0000
C10 0.0000 0.7373 -0.9970   -0.9970 0.0000 0.7373
C11 0.0000 -0.7373 -0.9970   -0.9970 0.0000 -0.7373
Atom - Atom Distances (Å)
  H1 H2 H3 H4 H5 H6 C7 C8 C9 C10 C11
H1 1.7607 2.7117 2.7117 4.1217 4.1217 2.1874 2.1874 1.1072 3.1115 3.1115
H2 1.7607 2.7117 2.7117 4.1217 4.1217 2.1874 2.1874 1.1072 3.1115 3.1115
H3 2.7117 2.7117 4.4480 2.6641 4.3699 1.0881 3.4287 2.3051 2.1945 3.3727
H4 2.7117 2.7117 4.4480 4.3699 2.6641 3.4287 1.0881 2.3051 3.3727 2.1945
H5 4.1217 4.1217 2.6641 4.3699 2.6976 2.1882 3.3466 3.4014 1.0898 2.2728
H6 4.1217 4.1217 4.3699 2.6641 2.6976 3.3466 2.1882 3.4014 2.2728 1.0898
C7 2.1874 2.1874 1.0881 3.4287 2.1882 3.3466 2.3768 1.5153 1.3573 2.3124
C8 2.1874 2.1874 3.4287 1.0881 3.3466 2.1882 2.3768 1.5153 2.3124 1.3573
C9 1.1072 1.1072 2.3051 2.3051 3.4014 3.4014 1.5153 1.5153 2.3396 2.3396
C10 3.1115 3.1115 2.1945 3.3727 1.0898 2.2728 1.3573 2.3124 2.3396 1.4747
C11 3.1115 3.1115 3.3727 2.1945 2.2728 1.0898 2.3124 1.3573 2.3396 1.4747
Maximum atom distance is 4.4480Å 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 103.299 C7 C10 C11 109.408
C8 C11 C10 109.408 C9 C7 C10 108.942
C9 C8 C11 108.942
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 C9 H2 105.331 H1 C9 C7 112.104
H1 C9 C8 112.104 H2 C9 C7 112.104
H2 C9 C8 112.104 H3 C7 C9 123.774
H3 C7 C10 127.284 H4 C8 C9 123.774
H4 C8 C11 127.284 H5 C10 C7 126.462
H5 C10 C11 124.129 H6 C11 C8 126.462
H6 C11 C10 124.129

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