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Geometry for C5H8O (Cyclopentanone) 1A C2

1910171554
InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2 INChIKey=BGTOWKSIORTVQH-UHFFFAOYSA-N

B3LYP/LANL2DZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 2.1660   2.1548 0.2203 0.0000
C2 0.0000 0.0000 0.9219   0.9172 0.0938 0.0000
C3 0.0000 1.2502 0.0305   -0.0968 1.2468 0.0000
C4 0.0000 -1.2502 0.0305   0.1575 -1.2406 0.0000
C5 0.2939 0.7212 -1.3936   -1.4597 0.5758 0.2939
C6 -0.2939 -0.7212 -1.3936   -1.3130 -0.8592 -0.2939
H7 -1.0004 1.7056 0.0881   -0.0858 1.7057 -1.0004
H8 1.0004 -1.7056 0.0881   0.2611 -1.6878 1.0004
H9 0.7126 1.9939 0.4033   0.1985 2.0246 0.7126
H10 -0.7126 -1.9939 0.4033   0.6040 -1.9425 -0.7126
H11 -0.1417 1.3496 -2.1780   -2.3039 1.1211 -0.1417
H12 0.1417 -1.3496 -2.1780   -2.0294 -1.5641 0.1417
H13 1.3783 0.6829 -1.5649   -1.6262 0.5202 1.3783
H14 -1.3783 -0.6829 -1.5649   -1.4873 -0.8385 -1.3783
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2441 2.4746 2.4746 3.6438 3.6438 2.8684 2.8684 2.7551 2.7551 4.5510 4.5510 4.0356 4.0356
C2 1.2441 1.5354 1.5354 2.4430 2.4430 2.1460 2.1460 2.1800 2.1800 3.3839 3.3839 2.9241 2.9241
C3 2.4746 1.5354 2.5003 1.5473 2.4496 1.1007 3.1210 1.0954 3.3422 2.2152 3.4141 2.1833 2.8604
C4 2.4746 1.5354 2.5003 2.4496 1.5473 3.1210 1.1007 3.3422 1.0954 3.4141 2.2152 2.8604 2.1833
C5 3.6438 2.4430 1.5473 2.4496 1.5576 2.1999 2.9298 2.2414 3.4079 1.0954 2.2196 1.0986 2.1903
C6 3.6438 2.4430 2.4496 1.5473 1.5576 2.9298 2.1999 3.4079 2.2414 2.2196 1.0954 2.1903 1.0986
H7 2.8684 2.1460 1.1007 3.1210 2.1999 2.9298 3.9547 1.7655 3.7240 2.4493 3.9716 3.0719 2.9292
H8 2.8684 2.1460 3.1210 1.1007 2.9298 2.1999 3.9547 3.7240 1.7655 3.9716 2.4493 2.9292 3.0719
H9 2.7551 2.1800 1.0954 3.3422 2.2414 3.4079 1.7655 3.7240 4.2348 2.7943 4.2624 2.4568 3.9257
H10 2.7551 2.1800 3.3422 1.0954 3.4079 2.2414 3.7240 1.7655 4.2348 4.2624 2.7943 3.9257 2.4568
H11 4.5510 3.3839 2.2152 3.4141 1.0954 2.2196 2.4493 3.9716 2.7943 4.2624 2.7140 1.7694 2.4569
H12 4.5510 3.3839 3.4141 2.2152 2.2196 1.0954 3.9716 2.4493 4.2624 2.7943 2.7140 2.4569 1.7694
H13 4.0356 2.9241 2.1833 2.8604 1.0986 2.1903 3.0719 2.9292 2.4568 3.9257 1.7694 2.4569 3.0765
H14 4.0356 2.9241 2.8604 2.1833 2.1903 1.0986 2.9292 3.0719 3.9257 2.4568 2.4569 1.7694 3.0765
Maximum atom distance is 4.5510Å between atoms O1 and H11.
picture of Cyclopentanone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 C3 125.491 O1 C2 C4 125.491
C2 C3 C5 104.834 C2 C4 C6 104.834
C3 C2 C4 109.017 C3 C5 C6 104.177
C4 C6 C5 104.177
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.849 C2 C3 H9 110.805
C2 C4 H8 107.849 C2 C4 H10 110.805
C3 C5 H11 112.797 C3 C5 H13 110.055
C4 C6 H12 112.797 C4 C6 H14 110.055
C5 C3 H7 111.235 C5 C3 H9 114.947
C5 C6 H12 112.408 C5 C6 H14 109.888
C6 C4 H8 111.235 C6 C4 H10 114.947
C6 C5 H11 112.408 C6 C5 H13 109.888
H7 C3 H9 107.012 H8 C4 H10 107.012
H11 C5 H13 107.509 H12 C6 H14 107.509

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