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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

B1B95/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2673 1.0477 0.6689   0.5313 -0.4864 1.0477
C2 -0.2673 1.0477 -0.6689   -0.7202 -0.0137 1.0477
C3 -0.2673 -0.4608 0.7570   0.6137 -0.5176 -0.4608
C4 -0.2673 -0.4608 -0.7570   -0.8026 0.0174 -0.4608
C5 0.9225 -0.9983 0.0000   0.3260 0.8630 -0.9983
H6 -0.1236 1.8170 1.4191   1.2838 -0.6171 1.8170
H7 -0.1236 1.8170 -1.4191   -1.3712 0.3858 1.8170
H8 -0.8811 -1.0873 1.3897   0.9887 -1.3153 -1.0873
H9 -0.8811 -1.0873 -1.3897   -1.6114 -0.3332 -1.0873
H10 1.8489 -0.4335 0.0000   0.6533 1.7296 -0.4335
H11 1.0417 -2.0789 0.0000   0.3681 0.9745 -2.0789
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3378 1.5110 2.0757 2.4594 1.0841 2.2298 2.3355 3.0286 2.6682 3.4549
C2 1.3378 2.0757 1.5110 2.4594 2.2298 1.0841 3.0286 2.3355 2.6682 3.4549
C3 1.5110 2.0757 1.5139 1.5091 2.3764 3.1534 1.0815 2.3189 2.2477 2.2147
C4 2.0757 1.5110 1.5139 1.5091 3.1534 2.3764 2.3189 1.0815 2.2477 2.2147
C5 2.4594 2.4594 1.5091 1.5091 3.3217 3.3217 2.2786 2.2786 1.0850 1.0871
H6 1.0841 2.2298 2.3764 3.1534 3.3217 2.8381 3.0016 4.1107 3.3120 4.3069
H7 2.2298 1.0841 3.1534 2.3764 3.3217 2.8381 4.1107 3.0016 3.3120 4.3069
H8 2.3355 3.0286 1.0815 2.3189 2.2786 3.0016 4.1107 2.7794 3.1323 2.5713
H9 3.0286 2.3355 2.3189 1.0815 2.2786 4.1107 3.0016 2.7794 3.1323 2.5713
H10 2.6682 2.6682 2.2477 2.2477 1.0850 3.3120 3.3120 3.1323 3.1323 1.8327
H11 3.4549 3.4549 2.2147 2.2147 1.0871 4.3069 4.3069 2.5713 2.5713 1.8327
Maximum atom distance is 4.3069Å 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 93.341 C1 C3 C4 86.659
C1 C3 C5 109.045 C2 C1 C3 93.341
C2 C4 C3 86.659 C2 C4 C5 109.045
C3 C4 C5 59.895 C3 C5 C4 60.210
C4 C3 C5 59.895
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.787 C1 C3 H8 127.766
C2 C1 H6 133.787 C2 C4 H9 127.766
C3 C1 H6 131.922 C3 C4 H9 125.807
C3 C5 H10 119.193 C3 C5 H11 116.135
C4 C2 H7 131.922 C4 C3 H8 125.807
C4 C5 H10 119.193 C4 C5 H11 116.135
C5 C3 H8 122.315 C5 C4 H9 122.315
H10 C5 H11 115.072

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