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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

QCISD/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2701 1.0619 0.6801   0.5416 -0.4921 1.0619
C2 -0.2701 1.0619 -0.6801   -0.7317 -0.0137 1.0619
C3 -0.2701 -0.4674 0.7678   0.6237 -0.5230 -0.4674
C4 -0.2701 -0.4674 -0.7678   -0.8137 0.0172 -0.4674
C5 0.9325 -1.0117 0.0000   0.3280 0.8729 -1.0117
H6 -0.1269 1.8413 1.4373   1.3008 -0.6243 1.8413
H7 -0.1269 1.8413 -1.4373   -1.3901 0.3868 1.8413
H8 -0.8856 -1.0976 1.4158   1.0138 -1.3271 -1.0976
H9 -0.8856 -1.0976 -1.4158   -1.6368 -0.3310 -1.0976
H10 1.8724 -0.4453 0.0000   0.6586 1.7527 -0.4453
H11 1.0412 -2.1058 0.0000   0.3662 0.9746 -2.1058
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3602 1.5318 2.1060 2.4917 1.0961 2.2608 2.3629 3.0716 2.7064 3.4952
C2 1.3602 2.1060 1.5318 2.4917 2.2608 1.0961 3.0716 2.3629 2.7064 3.4952
C3 1.5318 2.1060 1.5356 1.5271 2.4081 3.1958 1.0936 2.3545 2.2761 2.2346
C4 2.1060 1.5318 1.5356 1.5271 3.1958 2.4081 2.3545 1.0936 2.2761 2.2346
C5 2.4917 2.4917 1.5271 1.5271 3.3656 3.3656 2.3060 2.3060 1.0974 1.0995
H6 1.0961 2.2608 2.4081 3.1958 3.3656 2.8746 3.0353 4.1657 3.3602 4.3600
H7 2.2608 1.0961 3.1958 2.4081 3.3656 2.8746 4.1657 3.0353 3.3602 4.3600
H8 2.3629 3.0716 1.0936 2.3545 2.3060 3.0353 4.1657 2.8316 3.1681 2.5949
H9 3.0716 2.3629 2.3545 1.0936 2.3060 4.1657 3.0353 2.8316 3.1681 2.5949
H10 2.7064 2.7064 2.2761 2.2761 1.0974 3.3602 3.3602 3.1681 3.1681 1.8570
H11 3.4952 3.4952 2.2346 2.2346 1.0995 4.3600 4.3600 2.5949 2.5949 1.8570
Maximum atom distance is 4.3600Å 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 93.281 C1 C3 C4 86.719
C1 C3 C5 109.088 C2 C1 C3 93.281
C2 C4 C3 86.719 C2 C4 C5 109.088
C3 C4 C5 59.817 C3 C5 C4 60.367
C4 C3 C5 59.817
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.697 C1 C3 H8 127.534
C2 C1 H6 133.697 C2 C4 H9 127.534
C3 C1 H6 132.096 C3 C4 H9 126.339
C3 C5 H10 119.379 C3 C5 H11 115.624
C4 C2 H7 132.096 C4 C3 H8 126.339
C4 C5 H10 119.379 C4 C5 H11 115.624
C5 C3 H8 122.399 C5 C4 H9 122.399
H10 C5 H11 115.403

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