return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C5H8O (Cyclopentanone) 1A C2

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

B3LYPultrafine/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 2.1372   2.1372 0.0000 0.0000
C2 0.0000 0.0000 0.9249   0.9249 0.0000 0.0000
C3 0.0000 1.2437 0.0316   0.0316 1.2374 -0.1246
C4 0.0000 -1.2437 0.0316   0.0316 -1.2374 0.1246
C5 0.2941 0.7157 -1.3826   -1.3826 0.7416 0.2210
C6 -0.2941 -0.7157 -1.3826   -1.3826 -0.7416 -0.2210
H7 -1.0089 1.6838 0.0925   0.0925 1.5743 -1.1725
H8 1.0089 -1.6838 0.0925   0.0925 -1.5743 1.1725
H9 0.7034 1.9944 0.4117   0.4117 2.0548 0.5001
H10 -0.7034 -1.9944 0.4117   0.4117 -2.0548 -0.5001
H11 -0.1309 1.3445 -2.1749   -2.1749 1.3246 -0.2648
H12 0.1309 -1.3445 -2.1749   -2.1749 -1.3246 0.2648
H13 1.3812 0.6704 -1.5468   -1.5468 0.8054 1.3071
H14 -1.3812 -0.6704 -1.5468   -1.5468 -0.8054 -1.3071
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2123 2.4454 2.4454 3.6038 3.6038 2.8344 2.8344 2.7294 2.7294 4.5187 4.5187 3.9911 3.9911
C2 1.2123 1.5312 1.5312 2.4338 2.4338 2.1321 2.1321 2.1762 2.1762 3.3813 3.3813 2.9097 2.9097
C3 2.4454 1.5312 2.4873 1.5379 2.4343 1.1024 3.0970 1.0967 3.3353 2.2127 3.4035 2.1743 2.8395
C4 2.4454 1.5312 2.4873 2.4343 1.5379 3.0970 1.1024 3.3353 1.0967 3.4035 2.2127 2.8395 2.1743
C5 3.6038 2.4338 1.5379 2.4343 1.5476 2.1934 2.9059 2.2410 3.3999 1.0971 2.2133 1.1004 2.1807
C6 3.6038 2.4338 2.4343 1.5379 1.5476 2.9059 2.1934 3.3999 2.2410 2.2133 1.0971 2.1807 1.1004
H7 2.8344 2.1321 1.1024 3.0970 2.1934 2.9059 3.9258 1.7693 3.7046 2.4550 3.9510 3.0703 2.8927
H8 2.8344 2.1321 3.0970 1.1024 2.9059 2.1934 3.9258 3.7046 1.7693 3.9510 2.4550 2.8927 3.0703
H9 2.7294 2.1762 1.0967 3.3353 2.2410 3.3999 1.7693 3.7046 4.2296 2.7944 4.2622 2.4593 3.9093
H10 2.7294 2.1762 3.3353 1.0967 3.3999 2.2410 3.7046 1.7693 4.2296 4.2622 2.7944 3.9093 2.4593
H11 4.5187 3.3813 2.2127 3.4035 1.0971 2.2133 2.4550 3.9510 2.7944 4.2622 2.7016 1.7707 2.4531
H12 4.5187 3.3813 3.4035 2.2127 2.2133 1.0971 3.9510 2.4550 4.2622 2.7944 2.7016 2.4531 1.7707
H13 3.9911 2.9097 2.1743 2.8395 1.1004 2.1807 3.0703 2.8927 2.4593 3.9093 1.7707 2.4531 3.0707
H14 3.9911 2.9097 2.8395 2.1743 2.1807 1.1004 2.8927 3.0703 3.9093 2.4593 2.4531 1.7707 3.0707
Maximum atom distance is 4.5187Å 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 125.688 O1 C2 C4 125.688
C2 C3 C5 104.931 C2 C4 C6 104.931
C3 C2 C4 108.624 C3 C5 C6 104.170
C4 C6 C5 104.170
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 106.980 C2 C3 H9 110.721
C2 C4 H8 106.980 C2 C4 H10 110.721
C3 C5 H11 113.158 C3 C5 H13 109.894
C4 C6 H12 113.158 C4 C6 H14 109.894
C5 C3 H7 111.275 C5 C3 H9 115.531
C5 C6 H12 112.508 C5 C6 H14 109.721
C6 C4 H8 111.275 C6 C4 H10 115.531
C6 C5 H11 112.508 C6 C5 H13 109.721
H7 C3 H9 107.129 H8 C4 H10 107.129
H11 C5 H13 107.373 H12 C6 H14 107.373

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