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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

QCISD/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 2.1337   2.1214 0.2290 0.0000
C2 0.0000 0.0000 0.9252   0.9199 0.0993 0.0000
C3 0.0000 1.2438 0.0282   -0.1055 1.2397 0.0000
C4 0.0000 -1.2438 0.0282   0.1615 -1.2336 0.0000
C5 0.3096 0.7075 -1.3774   -1.4454 0.5556 0.3096
C6 -0.3096 -0.7075 -1.3774   -1.2935 -0.8512 -0.3096
H7 -1.0078 1.6831 0.0715   -0.1096 1.6811 -1.0078
H8 1.0078 -1.6831 0.0715   0.2517 -1.6657 1.0078
H9 0.6992 1.9944 0.4113   0.1949 2.0270 0.6992
H10 -0.6992 -1.9944 0.4113   0.6230 -1.9387 -0.6992
H11 -0.0843 1.3428 -2.1782   -2.3098 1.1013 -0.0843
H12 0.0843 -1.3428 -2.1782   -2.0215 -1.5689 0.0843
H13 1.3969 0.6342 -1.5198   -1.5791 0.4675 1.3969
H14 -1.3969 -0.6342 -1.5198   -1.4430 -0.7937 -1.3969
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2085 2.4455 2.4455 3.5951 3.5951 2.8463 2.8463 2.7264 2.7264 4.5170 4.5170 3.9626 3.9626
C2 1.2085 1.5335 1.5335 2.4287 2.4287 2.1395 2.1395 2.1750 2.1750 3.3826 3.3826 2.8865 2.8865
C3 2.4455 1.5335 2.4877 1.5360 2.4247 1.1002 3.0959 1.0950 3.3349 2.2103 3.4009 2.1724 2.8062
C4 2.4455 1.5335 2.4877 2.4247 1.5360 3.0959 1.1002 3.3349 1.0950 3.4009 2.2103 2.8062 2.1724
C5 3.5951 2.4287 1.5360 2.4247 1.5445 2.1879 2.8813 2.2377 3.3937 1.0955 2.2127 1.0991 2.1755
C6 3.5951 2.4287 2.4247 1.5360 1.5445 2.8813 2.1879 3.3937 2.2377 2.2127 1.0955 2.1755 1.0991
H7 2.8463 2.1395 1.1002 3.0959 2.1879 2.8813 3.9236 1.7681 3.7060 2.4556 3.9256 3.0684 2.8379
H8 2.8463 2.1395 3.0959 1.1002 2.8813 2.1879 3.9236 3.7060 1.7681 3.9256 2.4556 2.8379 3.0684
H9 2.7264 2.1750 1.0950 3.3349 2.2377 3.3937 1.7681 3.7060 4.2268 2.7828 4.2686 2.4629 3.8772
H10 2.7264 2.1750 3.3349 1.0950 3.3937 2.2377 3.7060 1.7681 4.2268 4.2686 2.7828 3.8772 2.4629
H11 4.5170 3.3826 2.2103 3.4009 1.0955 2.2127 2.4556 3.9256 2.7828 4.2686 2.6910 1.7691 2.4628
H12 4.5170 3.3826 3.4009 2.2103 2.2127 1.0955 3.9256 2.4556 4.2686 2.7828 2.6910 2.4628 1.7691
H13 3.9626 2.8865 2.1724 2.8062 1.0991 2.1755 3.0684 2.8379 2.4629 3.8772 1.7691 2.4628 3.0683
H14 3.9626 2.8865 2.8062 2.1724 2.1755 1.0991 2.8379 3.0684 3.8772 2.4629 2.4628 1.7691 3.0683
Maximum atom distance is 4.5170Å 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 125.798 O1 C2 C4 125.798
C2 C3 C5 104.599 C2 C4 C6 104.599
C3 C2 C4 108.404 C3 C5 C6 103.833
C4 C6 C5 103.833
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.508 C2 C3 H9 110.566
C2 C4 H8 107.508 C2 C4 H10 110.566
C3 C5 H11 113.201 C3 C5 H13 109.953
C4 C6 H12 113.201 C4 C6 H14 109.953
C5 C3 H7 111.103 C5 C3 H9 115.520
C5 C6 H12 112.779 C5 C6 H14 109.608
C6 C4 H8 111.103 C6 C4 H10 115.520
C6 C5 H11 112.779 C6 C5 H13 109.608
H7 C3 H9 107.305 H8 C4 H10 107.305
H11 C5 H13 107.435 H12 C6 H14 107.435

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