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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

CCSD=FULL/aug-cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 2.1405   2.1277 0.2332 0.0000
C2 0.0000 0.0000 0.9238   0.9183 0.1006 0.0000
C3 0.0000 1.2478 0.0284   -0.1077 1.2434 0.0000
C4 0.0000 -1.2478 0.0284   0.1641 -1.2373 0.0000
C5 0.3184 0.7065 -1.3806   -1.4493 0.5519 0.3184
C6 -0.3184 -0.7065 -1.3806   -1.2954 -0.8527 -0.3184
H7 -1.0187 1.6753 0.0657   -0.1172 1.6725 -1.0187
H8 1.0187 -1.6753 0.0657   0.2478 -1.6582 1.0187
H9 0.6978 2.0056 0.4135   0.1926 2.0387 0.6978
H10 -0.6978 -2.0056 0.4135   0.6296 -1.9486 -0.6978
H11 -0.0653 1.3475 -2.1890   -2.3228 1.1010 -0.0653
H12 0.0653 -1.3475 -2.1890   -2.0292 -1.5779 0.0653
H13 1.4118 0.6184 -1.5102   -1.5685 0.4502 1.4118
H14 -1.4118 -0.6184 -1.5102   -1.4338 -0.7792 -1.4118
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2167 2.4532 2.4532 3.6053 3.6053 2.8547 2.8547 2.7371 2.7371 4.5348 4.5348 3.9627 3.9627
C2 1.2167 1.5358 1.5358 2.4312 2.4312 2.1403 2.1403 2.1839 2.1839 3.3926 3.3926 2.8809 2.8809
C3 2.4532 1.5358 2.4955 1.5426 2.4302 1.1054 3.0958 1.0998 3.3496 2.2206 3.4141 2.1809 2.8005
C4 2.4532 1.5358 2.4955 2.4302 1.5426 3.0958 1.1054 3.3496 1.0998 3.4141 2.2206 2.8005 2.1809
C5 3.6053 2.4312 1.5426 2.4302 1.5499 2.1950 2.8732 2.2473 3.4069 1.1007 2.2218 1.1046 2.1831
C6 3.6053 2.4312 2.4302 1.5426 1.5499 2.8732 2.1950 3.4069 2.2473 2.2218 1.1007 2.1831 1.1046
H7 2.8547 2.1403 1.1054 3.0958 2.1950 2.8732 3.9215 1.7823 3.7112 2.4698 3.9238 3.0835 2.8105
H8 2.8547 2.1403 3.0958 1.1054 2.8732 2.1950 3.9215 3.7112 1.7823 3.9238 2.4698 2.8105 3.0835
H9 2.7371 2.1839 1.0998 3.3496 2.2473 3.4069 1.7823 3.7112 4.2470 2.7908 4.2914 2.4768 3.8777
H10 2.7371 2.1839 3.3496 1.0998 3.4069 2.2473 3.7112 1.7823 4.2470 4.2914 2.7908 3.8777 2.4768
H11 4.5348 3.3926 2.2206 3.4141 1.1007 2.2218 2.4698 3.9238 2.7908 4.2914 2.6981 1.7817 2.4776
H12 4.5348 3.3926 3.4141 2.2206 2.2218 1.1007 3.9238 2.4698 4.2914 2.7908 2.6981 2.4776 1.7817
H13 3.9627 2.8809 2.1809 2.8005 1.1046 2.1831 3.0835 2.8105 2.4768 3.8777 1.7817 2.4776 3.0826
H14 3.9627 2.8809 2.8005 2.1809 2.1831 1.1046 2.8105 3.0835 3.8777 2.4768 2.4776 1.7817 3.0826
Maximum atom distance is 4.5348Å 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 125.664 O1 C2 C4 125.664
C2 C3 C5 104.327 C2 C4 C6 104.327
C3 C2 C4 108.673 C3 C5 C6 103.597
C4 C6 C5 103.597
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.132 C2 C3 H9 110.832
C2 C4 H8 107.132 C2 C4 H10 110.832
C3 C5 H11 113.240 C3 C5 H13 109.843
C4 C6 H12 113.240 C4 C6 H14 109.843
C5 C3 H7 110.900 C5 C3 H9 115.513
C5 C6 H12 112.808 C5 C6 H14 109.510
C6 C4 H8 110.900 C6 C4 H10 115.513
C6 C5 H11 112.808 C6 C5 H13 109.510
H7 C3 H9 107.841 H8 C4 H10 107.841
H11 C5 H13 107.781 H12 C6 H14 107.781

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