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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

B2PLYP/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 2.1381   2.1259 0.2274 0.0000
C2 0.0000 0.0000 0.9228   0.9176 0.0982 0.0000
C3 0.0000 1.2424 0.0276   -0.1047 1.2383 0.0000
C4 0.0000 -1.2424 0.0276   0.1596 -1.2324 0.0000
C5 0.3053 0.7088 -1.3778   -1.4454 0.5582 0.3053
C6 -0.3053 -0.7088 -1.3778   -1.2946 -0.8513 -0.3053
H7 -1.0053 1.6807 0.0739   -0.1053 1.6790 -1.0053
H8 1.0053 -1.6807 0.0739   0.2523 -1.6633 1.0053
H9 0.6965 1.9940 0.4061   0.1917 2.0259 0.6965
H10 -0.6965 -1.9940 0.4061   0.6159 -1.9395 -0.6965
H11 -0.0936 1.3403 -2.1752   -2.3054 1.1013 -0.0936
H12 0.0936 -1.3403 -2.1752   -2.0202 -1.5640 0.0936
H13 1.3893 0.6428 -1.5244   -1.5841 0.4770 1.3893
H14 -1.3893 -0.6428 -1.5244   -1.4474 -0.8013 -1.3893
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2152 2.4490 2.4490 3.5996 3.5996 2.8454 2.8454 2.7315 2.7315 4.5176 4.5176 3.9695 3.9695
C2 1.2152 1.5313 1.5313 2.4266 2.4266 2.1345 2.1345 2.1745 2.1745 3.3767 3.3767 2.8865 2.8865
C3 2.4490 1.5313 2.4849 1.5341 2.4240 1.0977 3.0915 1.0924 3.3321 2.2070 3.3958 2.1676 2.8094
C4 2.4490 1.5313 2.4849 2.4240 1.5341 3.0915 1.0977 3.3321 1.0924 3.3958 2.2070 2.8094 2.1676
C5 3.5996 2.4266 1.5341 2.4240 1.5434 2.1840 2.8822 2.2333 3.3899 1.0925 2.2089 1.0958 2.1725
C6 3.5996 2.4266 2.4240 1.5341 1.5434 2.8822 2.1840 3.3899 2.2333 2.2089 1.0925 2.1725 1.0958
H7 2.8454 2.1345 1.0977 3.0915 2.1840 2.8822 3.9169 1.7620 3.7026 2.4506 3.9233 3.0604 2.8461
H8 2.8454 2.1345 3.0915 1.0977 2.8822 2.1840 3.9169 3.7026 1.7620 3.9233 2.4506 2.8461 3.0604
H9 2.7315 2.1745 1.0924 3.3321 2.2333 3.3899 1.7620 3.7026 4.2244 2.7775 4.2596 2.4561 3.8769
H10 2.7315 2.1745 3.3321 1.0924 3.3899 2.2333 3.7026 1.7620 4.2244 4.2596 2.7775 3.8769 2.4561
H11 4.5176 3.3767 2.2070 3.3958 1.0925 2.2089 2.4506 3.9233 2.7775 4.2596 2.6871 1.7632 2.4565
H12 4.5176 3.3767 3.3958 2.2070 2.2089 1.0925 3.9233 2.4506 4.2596 2.7775 2.6871 2.4565 1.7632
H13 3.9695 2.8865 2.1676 2.8094 1.0958 2.1725 3.0604 2.8461 2.4561 3.8769 1.7632 2.4565 3.0615
H14 3.9695 2.8865 2.8094 2.1676 2.1725 1.0958 2.8461 3.0604 3.8769 2.4561 2.4565 1.7632 3.0615
Maximum atom distance is 4.5176Å 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 125.772 O1 C2 C4 125.772
C2 C3 C5 104.674 C2 C4 C6 104.674
C3 C2 C4 108.455 C3 C5 C6 103.932
C4 C6 C5 103.932
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.416 C2 C3 H9 110.836
C2 C4 H8 107.416 C2 C4 H10 110.836
C3 C5 H11 113.258 C3 C5 H13 109.897
C4 C6 H12 113.258 C4 C6 H14 109.897
C5 C3 H7 111.087 C5 C3 H9 115.461
C5 C6 H12 112.732 C5 C6 H14 109.633
C6 C4 H8 111.087 C6 C4 H10 115.461
C6 C5 H11 112.732 C6 C5 H13 109.633
H7 C3 H9 107.136 H8 C4 H10 107.136
H11 C5 H13 107.362 H12 C6 H14 107.362

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