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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

MP2/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2645 1.0494 0.6740   0.5372 -0.4854 1.0494
C2 -0.2645 1.0494 -0.6740   -0.7240 -0.0095 1.0494
C3 -0.2645 -0.4669 0.7647   0.6220 -0.5175 -0.4669
C4 -0.2645 -0.4669 -0.7647   -0.8088 0.0225 -0.4669
C5 0.9250 -0.9952 0.0000   0.3266 0.8654 -0.9952
H6 -0.1943 1.8015 1.4470   1.2852 -0.6927 1.8015
H7 -0.1943 1.8015 -1.4470   -1.4223 0.3291 1.8015
H8 -0.8652 -1.0545 1.4436   1.0451 -1.3192 -1.0545
H9 -0.8652 -1.0545 -1.4436   -1.6561 -0.2998 -1.0545
H10 1.8600 -0.4380 0.0000   0.6568 1.7402 -0.4380
H11 1.0571 -2.0755 0.0000   0.3732 0.9890 -2.0755
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3480 1.5190 2.0902 2.4596 1.0808 2.2514 2.3193 3.0449 2.6796 3.4591
C2 1.3480 2.0902 1.5190 2.4596 2.2514 1.0808 3.0449 2.3193 2.6796 3.4591
C3 1.5190 2.0902 1.5293 1.5095 2.3698 3.1689 1.0803 2.3627 2.2582 2.2178
C4 2.0902 1.5190 1.5293 1.5095 3.1689 2.3698 2.3627 1.0803 2.2582 2.2178
C5 2.4596 2.4596 1.5095 1.5095 3.3419 3.3419 2.3005 2.3005 1.0885 1.0883
H6 1.0808 2.2514 2.3698 3.1689 3.3419 2.8939 2.9337 4.1185 3.3659 4.3233
H7 2.2514 1.0808 3.1689 2.3698 3.3419 2.8939 4.1185 2.9337 3.3659 4.3233
H8 2.3193 3.0449 1.0803 2.3627 2.3005 2.9337 4.1185 2.8871 3.1450 2.6118
H9 3.0449 2.3193 2.3627 1.0803 2.3005 4.1185 2.9337 2.8871 3.1450 2.6118
H10 2.6796 2.6796 2.2582 2.2582 1.0885 3.3659 3.3659 3.1450 3.1450 1.8237
H11 3.4591 3.4591 2.2178 2.2178 1.0883 4.3233 4.3233 2.6118 2.6118 1.8237
Maximum atom distance is 4.3233Å 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 93.422 C1 C3 C4 86.578
C1 C3 C5 108.610 C2 C1 C3 93.422
C2 C4 C3 86.578 C2 C4 C5 108.610
C3 C4 C5 59.565 C3 C5 C4 60.869
C4 C3 C5 59.565
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 135.659 C1 C3 H8 125.482
C2 C1 H6 135.659 C2 C4 H9 125.482
C3 C1 H6 130.690 C3 C4 H9 128.936
C3 C5 H10 119.851 C3 C5 H11 116.298
C4 C2 H7 130.690 C4 C3 H8 128.936
C4 C5 H10 119.851 C4 C5 H11 116.298
C5 C3 H8 124.483 C5 C4 H9 124.483
H10 C5 H11 113.819

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