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Geometry for C5H6 (Bicyclo[2.1.0]pent-2-ene) 1A' CS

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

B3LYP/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2756 1.0615 0.6748   0.5349 -0.4951 1.0615
C2 -0.2756 1.0615 -0.6748   -0.7286 -0.0209 1.0615
C3 -0.2756 -0.4784 0.7744   0.6282 -0.5302 -0.4784
C4 -0.2756 -0.4784 -0.7744   -0.8219 0.0141 -0.4784
C5 0.9512 -0.9976 0.0000   0.3342 0.8905 -0.9976
H6 -0.1515 1.8306 1.4230   1.2790 -0.6419 1.8306
H7 -0.1515 1.8306 -1.4230   -1.3855 0.3581 1.8306
H8 -0.8678 -1.0967 1.4298   1.0337 -1.3149 -1.0967
H9 -0.8678 -1.0967 -1.4298   -1.6436 -0.3101 -1.0967
H10 1.8567 -0.4025 0.0000   0.6524 1.7383 -0.4025
H11 1.0892 -2.0768 0.0000   0.3827 1.0198 -2.0768
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3496 1.5432 2.1146 2.4901 1.0801 2.2377 2.3620 3.0722 2.6731 3.4882
C2 1.3496 2.1146 1.5432 2.4901 2.2377 1.0801 3.0722 2.3620 2.6731 3.4882
C3 1.5432 2.1146 1.5489 1.5409 2.4016 3.1899 1.0782 2.3647 2.2699 2.2400
C4 2.1146 1.5432 1.5489 1.5409 3.1899 2.4016 2.3647 1.0782 2.2699 2.2400
C5 2.4901 2.4901 1.5409 1.5409 3.3526 3.3526 2.3158 2.3158 1.0836 1.0880
H6 1.0801 2.2377 2.4016 3.1899 3.3526 2.8460 3.0137 4.1498 3.3233 4.3396
H7 2.2377 1.0801 3.1899 2.4016 3.3526 2.8460 4.1498 3.0137 3.3233 4.3396
H8 2.3620 3.0722 1.0782 2.3647 2.3158 3.0137 4.1498 2.8596 3.1543 2.6144
H9 3.0722 2.3620 2.3647 1.0782 2.3158 4.1498 3.0137 2.8596 3.1543 2.6144
H10 2.6731 2.6731 2.2699 2.2699 1.0836 3.3233 3.3233 3.1543 3.1543 1.8419
H11 3.4882 3.4882 2.2400 2.2400 1.0880 4.3396 4.3396 2.6144 2.6144 1.8419
Maximum atom distance is 4.3396Å between atoms H6 and H11.
picture of Bicyclo[2.1.0]pent-2-ene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 93.703 C1 C3 C4 86.297
C1 C3 C5 107.686 C2 C1 C3 93.703
C2 C4 C3 86.297 C2 C4 C5 107.686
C3 C4 C5 59.828 C3 C5 C4 60.343
C4 C3 C5 59.828
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.844 C1 C3 H8 127.700
C2 C1 H6 133.844 C2 C4 H9 127.700
C3 C1 H6 131.744 C3 C4 H9 127.433
C3 C5 H10 118.701 C3 C5 H11 115.801
C4 C2 H7 131.744 C4 C3 H8 127.433
C4 C5 H10 118.701 C4 C5 H11 115.801
C5 C3 H8 123.335 C5 C4 H9 123.335
H10 C5 H11 116.026

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