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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/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2634 1.0566 0.6679   0.5289 -0.4854 1.0566
C2 -0.2634 1.0566 -0.6679   -0.7179 -0.0062 1.0566
C3 -0.2634 -0.4655 0.7624   0.6171 -0.5193 -0.4655
C4 -0.2634 -0.4655 -0.7624   -0.8061 0.0277 -0.4655
C5 0.9237 -1.0099 0.0000   0.3314 0.8622 -1.0099
H6 -0.1952 1.8125 1.4380   1.2722 -0.6981 1.8125
H7 -0.1952 1.8125 -1.4380   -1.4123 0.3337 1.8125
H8 -0.8706 -1.0493 1.4395   1.0314 -1.3291 -1.0493
H9 -0.8706 -1.0493 -1.4395   -1.6560 -0.2962 -1.0493
H10 1.8681 -0.4695 0.0000   0.6702 1.7438 -0.4695
H11 1.0420 -2.0913 0.0000   0.3738 0.9726 -2.0913
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3358 1.5251 2.0887 2.4750 1.0812 2.2385 2.3236 3.0405 2.7053 3.4727
C2 1.3358 2.0887 1.5251 2.4750 2.2385 1.0812 3.0405 2.3236 2.7053 3.4727
C3 1.5251 2.0887 1.5247 1.5122 2.3771 3.1679 1.0808 2.3575 2.2637 2.2200
C4 2.0887 1.5251 1.5247 1.5122 3.1679 2.3771 2.3575 1.0808 2.2637 2.2200
C5 2.4750 2.4750 1.5122 1.5122 3.3594 3.3594 2.3007 2.3007 1.0881 1.0879
H6 1.0812 2.2385 2.3771 3.1679 3.3594 2.8760 2.9405 4.1142 3.3960 4.3403
H7 2.2385 1.0812 3.1679 2.3771 3.3594 2.8760 4.1142 2.9405 3.3960 4.3403
H8 2.3236 3.0405 1.0808 2.3575 2.3007 2.9405 4.1142 2.8791 3.1479 2.6108
H9 3.0405 2.3236 2.3575 1.0808 2.3007 4.1142 2.9405 2.8791 3.1479 2.6108
H10 2.7053 2.7053 2.2637 2.2637 1.0881 3.3960 3.3960 3.1479 3.1479 1.8201
H11 3.4727 3.4727 2.2200 2.2200 1.0879 4.3403 4.3403 2.6108 2.6108 1.8201
Maximum atom distance is 4.3403Å 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 93.551 C1 C3 C4 86.449
C1 C3 C5 109.151 C2 C1 C3 93.551
C2 C4 C3 86.449 C2 C4 C5 109.151
C3 C4 C5 59.725 C3 C5 C4 60.550
C4 C3 C5 59.725
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 135.416 C1 C3 H8 125.305
C2 C1 H6 135.416 C2 C4 H9 125.305
C3 C1 H6 130.818 C3 C4 H9 128.796
C3 C5 H10 120.172 C3 C5 H11 116.309
C4 C2 H7 130.818 C4 C3 H8 128.796
C4 C5 H10 120.172 C4 C5 H11 116.309
C5 C3 H8 124.228 C5 C4 H9 124.228
H10 C5 H11 113.534

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