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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

MP2/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.2771 1.0672 0.6828   0.5415 -0.4997 1.0672
C2 -0.2771 1.0672 -0.6828   -0.7366 -0.0190 1.0672
C3 -0.2771 -0.4807 0.7839   0.6362 -0.5353 -0.4807
C4 -0.2771 -0.4807 -0.7839   -0.8313 0.0166 -0.4807
C5 0.9509 -1.0041 0.0000   0.3348 0.8901 -1.0041
H6 -0.1268 1.8381 1.4266   1.2906 -0.6209 1.8381
H7 -0.1268 1.8381 -1.4266   -1.3799 0.3835 1.8381
H8 -0.8734 -1.0964 1.4383   1.0388 -1.3238 -1.0964
H9 -0.8734 -1.0964 -1.4383   -1.6537 -0.3112 -1.0964
H10 1.8596 -0.4127 0.0000   0.6547 1.7406 -0.4127
H11 1.0856 -2.0840 0.0000   0.3822 1.0161 -2.0840
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3656 1.5512 2.1324 2.5029 1.0817 2.2509 2.3680 3.0880 2.6873 3.5004
C2 1.3656 2.1324 1.5512 2.5029 2.2509 1.0817 3.0880 2.3680 2.6873 3.5004
C3 1.5512 2.1324 1.5678 1.5480 2.4109 3.2071 1.0784 2.3818 2.2770 2.2454
C4 2.1324 1.5512 1.5678 1.5480 3.2071 2.4109 2.3818 1.0784 2.2770 2.2454
C5 2.5029 2.5029 1.5480 1.5480 3.3578 3.3578 2.3250 2.3250 1.0842 1.0883
H6 1.0817 2.2509 2.4109 3.2071 3.3578 2.8532 3.0280 4.1685 3.3237 4.3460
H7 2.2509 1.0817 3.2071 2.4109 3.3578 2.8532 4.1685 3.0280 3.3237 4.3460
H8 2.3680 3.0880 1.0784 2.3818 2.3250 3.0280 4.1685 2.8766 3.1632 2.6233
H9 3.0880 2.3680 2.3818 1.0784 2.3250 4.1685 3.0280 2.8766 3.1632 2.6233
H10 2.6873 2.6873 2.2770 2.2770 1.0842 3.3237 3.3237 3.1632 3.1632 1.8419
H11 3.5004 3.5004 2.2454 2.2454 1.0883 4.3460 4.3460 2.6233 2.6233 1.8419
Maximum atom distance is 4.3460Å 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 93.736 C1 C3 C4 86.264
C1 C3 C5 107.719 C2 C1 C3 93.736
C2 C4 C3 86.264 C2 C4 C5 107.719
C3 C4 C5 59.578 C3 C5 C4 60.845
C4 C3 C5 59.578
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.442 C1 C3 H8 127.537
C2 C1 H6 133.442 C2 C4 H9 127.537
C3 C1 H6 131.785 C3 C4 H9 127.361
C3 C5 H10 118.716 C3 C5 H11 115.697
C4 C2 H7 131.785 C4 C3 H8 127.361
C4 C5 H10 118.716 C4 C5 H11 115.697
C5 C3 H8 123.567 C5 C4 H9 123.567
H10 C5 H11 115.950

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