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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/6-311+G(3df,2p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2663 1.0552 0.6692   0.5315 -0.4860 1.0552
C2 -0.2663 1.0552 -0.6692   -0.7201 -0.0121 1.0552
C3 -0.2663 -0.4604 0.7604   0.6168 -0.5183 -0.4604
C4 -0.2663 -0.4604 -0.7604   -0.8054 0.0201 -0.4604
C5 0.9229 -1.0119 0.0000   0.3268 0.8631 -1.0119
H6 -0.1356 1.8240 1.4184   1.2785 -0.6291 1.8240
H7 -0.1356 1.8240 -1.4184   -1.3745 0.3753 1.8240
H8 -0.8790 -1.0791 1.3987   0.9968 -1.3172 -1.0791
H9 -0.8790 -1.0791 -1.3987   -1.6193 -0.3268 -1.0791
H10 1.8573 -0.4635 0.0000   0.6576 1.7370 -0.4635
H11 1.0265 -2.0924 0.0000   0.3635 0.9600 -2.0924
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3383 1.5183 2.0834 2.4769 1.0814 2.2284 2.3372 3.0342 2.6952 3.4679
C2 1.3383 2.0834 1.5183 2.4769 2.2284 1.0814 3.0342 2.3372 2.6952 3.4679
C3 1.5183 2.0834 1.5207 1.5154 2.3808 3.1595 1.0796 2.3280 2.2557 2.2165
C4 2.0834 1.5183 1.5207 1.5154 3.1595 2.3808 2.3280 1.0796 2.2557 2.2165
C5 2.4769 2.4769 1.5154 1.5154 3.3428 3.3428 2.2820 2.2820 1.0835 1.0854
H6 1.0814 2.2284 2.3808 3.1595 3.3428 2.8367 2.9968 4.1129 3.3491 4.3244
H7 2.2284 1.0814 3.1595 2.3808 3.3428 2.8367 4.1129 2.9968 3.3491 4.3244
H8 2.3372 3.0342 1.0796 2.3280 2.2820 2.9968 4.1129 2.7973 3.1341 2.5717
H9 3.0342 2.3372 2.3280 1.0796 2.2820 4.1129 2.9968 2.7973 3.1341 2.5717
H10 2.6952 2.6952 2.2557 2.2557 1.0835 3.3491 3.3491 3.1341 3.1341 1.8285
H11 3.4679 3.4679 2.2165 2.2165 1.0854 4.3244 4.3244 2.5717 2.5717 1.8285
Maximum atom distance is 4.3244Å 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 93.444 C1 C3 C4 86.556
C1 C3 C5 109.460 C2 C1 C3 93.444
C2 C4 C3 86.556 C2 C4 C5 109.460
C3 C4 C5 59.885 C3 C5 C4 60.231
C4 C3 C5 59.885
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.853 C1 C3 H8 127.414
C2 C1 H6 133.853 C2 C4 H9 127.414
C3 C1 H6 131.915 C3 C4 H9 126.244
C3 C5 H10 119.510 C3 C5 H11 115.927
C4 C2 H7 131.915 C4 C3 H8 126.244
C4 C5 H10 119.510 C4 C5 H11 115.927
C5 C3 H8 122.234 C5 C4 H9 122.234
H10 C5 H11 114.928

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