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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

mPW1PW91/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.0815 -0.6724 0.0958   -1.0791 -0.6724 0.1197
C2 -1.0817 0.6723 0.0958   -1.0793 0.6723 0.1197
C3 0.3472 -0.7592 -0.4050   0.3382 -0.7592 -0.4126
C4 0.3472 0.7594 -0.4047   0.3382 0.7594 -0.4123
C5 1.2543 -0.0001 0.5404   1.2659 -0.0001 0.5125
H6 -1.7687 -1.4279 0.4802   -1.7577 -1.4279 0.5193
H7 -1.7691 1.4276 0.4803   -1.7580 1.4276 0.5193
H8 0.7366 -1.4007 -1.1947   0.7100 -1.4007 -1.2106
H9 0.7366 1.4013 -1.1941   0.7100 1.4012 -1.2101
H10 1.0322 -0.0003 1.6107   1.0676 -0.0003 1.5875
H11 2.3188 -0.0000 0.2842   2.3245 -0.0000 0.2328
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11
C1 1.3448 1.5165 2.0837 2.4710 1.0913 2.2429 2.3455 3.0446 2.6860 3.4713
C2 1.3448 2.0837 1.5165 2.4711 2.2430 1.0912 3.0445 2.3454 2.6863 3.4714
C3 1.5165 2.0837 1.5186 1.5142 2.3892 3.1693 1.0893 2.3327 2.2601 2.2222
C4 2.0837 1.5165 1.5186 1.5142 3.1694 2.3892 2.3327 1.0893 2.2602 2.2223
C5 2.4710 2.4711 1.5142 1.5142 3.3438 3.3440 2.2891 2.2891 1.0931 1.0949
H6 1.0913 2.2430 2.3892 3.1694 3.3438 2.8555 3.0138 4.1333 3.3408 4.3342
H7 2.2429 1.0912 3.1693 2.3892 3.3440 2.8555 4.1332 3.0137 3.3413 4.3344
H8 2.3455 3.0445 1.0893 2.3327 2.2891 3.0138 4.1332 2.8020 3.1493 2.5792
H9 3.0446 2.3454 2.3327 1.0893 2.2891 4.1333 3.0137 2.8020 3.1494 2.5792
H10 2.6860 2.6863 2.2601 2.2602 1.0931 3.3408 3.3413 3.1493 3.1494 1.8479
H11 3.4713 3.4714 2.2222 2.2223 1.0949 4.3342 4.3344 2.5792 2.5792 1.8479
Maximum atom distance is 4.3344Å between atoms H7 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 93.287 C1 C3 C4 86.716
C1 C3 C5 109.238 C2 C1 C3 93.285
C2 C4 C3 86.713 C2 C4 C5 109.246
C3 C4 C5 59.904 C3 C5 C4 60.191
C4 C3 C5 59.905
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 133.804 C1 C3 H8 127.578
C2 C1 H6 133.807 C2 C4 H9 127.574
C3 C1 H6 132.074 C3 C4 H9 126.090
C3 C5 H10 119.311 C3 C5 H11 115.869
C4 C2 H7 132.072 C4 C3 H8 126.091
C4 C5 H10 119.312 C4 C5 H11 115.870
C5 C3 H8 122.256 C5 C4 H9 122.254
H10 C5 H11 115.254

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