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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

CCD/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2772 1.0707 0.6801   0.5400 -0.4977 1.0707
C2 -0.2772 1.0707 -0.6801   -0.7341 -0.0216 1.0707
C3 -0.2772 -0.4846 0.7827   0.6361 -0.5337 -0.4846
C4 -0.2772 -0.4846 -0.7827   -0.8302 0.0143 -0.4846
C5 0.9546 -1.0042 0.0000   0.3342 0.8942 -1.0042
H6 -0.1450 1.8434 1.4290   1.2878 -0.6360 1.8434
H7 -0.1450 1.8434 -1.4290   -1.3893 0.3644 1.8434
H8 -0.8721 -1.0985 1.4447   1.0480 -1.3226 -1.0985
H9 -0.8721 -1.0985 -1.4447   -1.6586 -0.3112 -1.0985
H10 1.8653 -0.4108 0.0000   0.6530 1.7473 -0.4108
H11 1.0945 -2.0862 0.0000   0.3831 1.0252 -2.0862
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3602 1.5587 2.1351 2.5070 1.0842 2.2501 2.3756 3.0942 2.6922 3.5086
C2 1.3602 2.1351 1.5587 2.5070 2.2501 1.0842 3.0942 2.3756 2.6922 3.5086
C3 1.5587 2.1351 1.5654 1.5492 2.4197 3.2139 1.0812 2.3858 2.2822 2.2493
C4 2.1351 1.5587 1.5654 1.5492 3.2139 2.4197 2.3858 1.0812 2.2822 2.2493
C5 2.5070 2.5070 1.5492 1.5492 3.3705 3.3705 2.3308 2.3308 1.0870 1.0910
H6 1.0842 2.2501 2.4197 3.2139 3.3705 2.8580 3.0304 4.1763 3.3414 4.3612
H7 2.2501 1.0842 3.2139 2.4197 3.3705 2.8580 4.1763 3.0304 3.3414 4.3612
H8 2.3756 3.0942 1.0812 2.3858 2.3308 3.0304 4.1763 2.8894 3.1707 2.6325
H9 3.0942 2.3756 2.3858 1.0812 2.3308 4.1763 3.0304 2.8894 3.1707 2.6325
H10 2.6922 2.6922 2.2822 2.2822 1.0870 3.3414 3.3414 3.1707 3.1707 1.8442
H11 3.5086 3.5086 2.2493 2.2493 1.0910 4.3612 4.3612 2.6325 2.6325 1.8442
Maximum atom distance is 4.3612Å 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 93.775 C1 C3 C4 86.225
C1 C3 C5 107.542 C2 C1 C3 93.775
C2 C4 C3 86.225 C2 C4 C5 107.542
C3 C4 C5 59.652 C3 C5 C4 60.695
C4 C3 C5 59.652
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.691 C1 C3 H8 127.362
C2 C1 H6 133.691 C2 C4 H9 127.362
C3 C1 H6 131.735 C3 C4 H9 127.757
C3 C5 H10 118.888 C3 C5 H11 115.759
C4 C2 H7 131.735 C4 C3 H8 127.757
C4 C5 H10 118.888 C4 C5 H11 115.759
C5 C3 H8 123.809 C5 C4 H9 123.809
H10 C5 H11 115.720

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