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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

CCD/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 2.1319   2.1319 0.0000 0.0000
C2 0.0000 0.0000 0.9199   0.9199 0.0000 0.0000
C3 0.0000 1.2425 0.0283   0.0283 1.2356 -0.1308
C4 0.0000 -1.2425 0.0283   0.0283 -1.2356 0.1308
C5 0.3092 0.7057 -1.3743   -1.3743 0.7343 0.2332
C6 -0.3092 -0.7057 -1.3743   -1.3743 -0.7343 -0.2332
H7 -1.0019 1.6796 0.0692   0.0692 1.5648 -1.1732
H8 1.0019 -1.6796 0.0692   0.0692 -1.5648 1.1732
H9 0.6987 1.9879 0.4049   0.4049 2.0504 0.4855
H10 -0.6987 -1.9879 0.4049   0.4049 -2.0504 -0.4855
H11 -0.0806 1.3372 -2.1718   -2.1718 1.3212 -0.2209
H12 0.0806 -1.3372 -2.1718   -2.1718 -1.3212 0.2209
H13 1.3906 0.6308 -1.5130   -1.5130 0.7737 1.3164
H14 -1.3906 -0.6308 -1.5130   -1.5130 -0.7737 -1.3164
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2120 2.4431 2.4431 3.5899 3.5899 2.8425 2.8425 2.7244 2.7244 4.5073 4.5073 3.9518 3.9518
C2 1.2120 1.5293 1.5293 2.4201 2.4201 2.1327 2.1327 2.1691 2.1691 3.3693 3.3693 2.8724 2.8724
C3 2.4431 1.5293 2.4851 1.5334 2.4205 1.0938 3.0894 1.0888 3.3265 2.2036 3.3914 2.1642 2.7962
C4 2.4431 1.5293 2.4851 2.4205 1.5334 3.0894 1.0938 3.3265 1.0888 3.3914 2.2036 2.7962 2.1642
C5 3.5899 2.4201 1.5334 2.4205 1.5409 2.1797 2.8729 2.2274 3.3819 1.0893 2.2049 1.0928 2.1667
C6 3.5899 2.4201 2.4205 1.5334 1.5409 2.8729 2.1797 3.3819 2.2274 2.2049 1.0893 2.1667 1.0928
H7 2.8425 2.1327 1.0938 3.0894 2.1797 2.8729 3.9115 1.7606 3.6953 2.4470 3.9108 3.0541 2.8271
H8 2.8425 2.1327 3.0894 1.0938 2.8729 2.1797 3.9115 3.6953 1.7606 3.9108 2.4470 2.8271 3.0541
H9 2.7244 2.1691 1.0888 3.3265 2.2274 3.3819 1.7606 3.6953 4.2142 2.7695 4.2517 2.4493 3.8602
H10 2.7244 2.1691 3.3265 1.0888 3.3819 2.2274 3.6953 1.7606 4.2142 4.2517 2.7695 3.8602 2.4493
H11 4.5073 3.3693 2.2036 3.3914 1.0893 2.2049 2.4470 3.9108 2.7695 4.2517 2.6792 1.7599 2.4541
H12 4.5073 3.3693 3.3914 2.2036 2.2049 1.0893 3.9108 2.4470 4.2517 2.7695 2.6792 2.4541 1.7599
H13 3.9518 2.8724 2.1642 2.7962 1.0928 2.1667 3.0541 2.8271 2.4493 3.8602 1.7599 2.4541 3.0539
H14 3.9518 2.8724 2.7962 2.1642 2.1667 1.0928 2.8271 3.0541 3.8602 2.4493 2.4541 1.7599 3.0539
Maximum atom distance is 4.5073Å 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 125.660 O1 C2 C4 125.660
C2 C3 C5 104.409 C2 C4 C6 104.409
C3 C2 C4 108.679 C3 C5 C6 103.872
C4 C6 C5 103.872
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.631 C2 C3 H9 110.766
C2 C4 H8 107.631 C2 C4 H10 110.766
C3 C5 H11 113.238 C3 C5 H13 109.854
C4 C6 H12 113.238 C4 C6 H14 109.854
C5 C3 H7 111.023 C5 C3 H9 115.257
C5 C6 H12 112.792 C5 C6 H14 109.529
C6 C4 H8 111.023 C6 C4 H10 115.257
C6 C5 H11 112.792 C6 C5 H13 109.529
H7 C3 H9 107.533 H8 C4 H10 107.533
H11 C5 H13 107.513 H12 C6 H14 107.513

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