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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

MP2=FULL/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2771 1.0669 0.6827   0.5414 -0.4997 1.0669
C2 -0.2771 1.0669 -0.6827   -0.7365 -0.0189 1.0669
C3 -0.2771 -0.4807 0.7837   0.6359 -0.5353 -0.4807
C4 -0.2771 -0.4807 -0.7837   -0.8311 0.0167 -0.4807
C5 0.9508 -1.0036 0.0000   0.3348 0.8899 -1.0036
H6 -0.1273 1.8378 1.4264   1.2902 -0.6215 1.8378
H7 -0.1273 1.8378 -1.4264   -1.3799 0.3832 1.8378
H8 -0.8730 -1.0963 1.4383   1.0387 -1.3236 -1.0963
H9 -0.8730 -1.0963 -1.4383   -1.6536 -0.3106 -1.0963
H10 1.8592 -0.4120 0.0000   0.6547 1.7401 -0.4120
H11 1.0859 -2.0834 0.0000   0.3824 1.0163 -2.0834
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3653 1.5509 2.1320 2.5022 1.0816 2.2505 2.3676 3.0876 2.6864 3.4997
C2 1.3653 2.1320 1.5509 2.5022 2.2505 1.0816 3.0876 2.3676 2.6864 3.4997
C3 1.5509 2.1320 1.5674 1.5477 2.4106 3.2066 1.0782 2.3815 2.2765 2.2451
C4 2.1320 1.5509 1.5674 1.5477 3.2066 2.4106 2.3815 1.0782 2.2765 2.2451
C5 2.5022 2.5022 1.5477 1.5477 3.3572 3.3572 2.3246 2.3246 1.0840 1.0882
H6 1.0816 2.2505 2.4106 3.2066 3.3572 2.8528 3.0274 4.1679 3.3230 4.3453
H7 2.2505 1.0816 3.2066 2.4106 3.3572 2.8528 4.1679 3.0274 3.3230 4.3453
H8 2.3676 3.0876 1.0782 2.3815 2.3246 3.0274 4.1679 2.8766 3.1626 2.6231
H9 3.0876 2.3676 2.3815 1.0782 2.3246 4.1679 3.0274 2.8766 3.1626 2.6231
H10 2.6864 2.6864 2.2765 2.2765 1.0840 3.3230 3.3230 3.1626 3.1626 1.8416
H11 3.4997 3.4997 2.2451 2.2451 1.0882 4.3453 4.3453 2.6231 2.6231 1.8416
Maximum atom distance is 4.3453Å 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 93.735 C1 C3 C4 86.265
C1 C3 C5 107.708 C2 C1 C3 93.735
C2 C4 C3 86.265 C2 C4 C5 107.708
C3 C4 C5 59.578 C3 C5 C4 60.844
C4 C3 C5 59.578
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.443 C1 C3 H8 127.535
C2 C1 H6 133.443 C2 C4 H9 127.535
C3 C1 H6 131.791 C3 C4 H9 127.379
C3 C5 H10 118.713 C3 C5 H11 115.703
C4 C2 H7 131.791 C4 C3 H8 127.379
C4 C5 H10 118.713 C4 C5 H11 115.703
C5 C3 H8 123.576 C5 C4 H9 123.576
H10 C5 H11 115.947

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