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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

B3PW91/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 2.1248   2.1134 0.2201 0.0000
C2 0.0000 0.0000 0.9219   0.9169 0.0955 0.0000
C3 0.0000 1.2347 0.0293   -0.0987 1.2311 0.0000
C4 0.0000 -1.2347 0.0293   0.1570 -1.2250 0.0000
C5 0.2972 0.7088 -1.3732   -1.4393 0.5628 0.2972
C6 -0.2972 -0.7088 -1.3732   -1.2924 -0.8472 -0.2972
H7 -1.0053 1.6672 0.0853   -0.0878 1.6671 -1.0053
H8 1.0053 -1.6672 0.0853   0.2576 -1.6494 1.0053
H9 0.6908 1.9878 0.4077   0.1996 2.0193 0.6908
H10 -0.6908 -1.9878 0.4077   0.6114 -1.9348 -0.6908
H11 -0.1123 1.3366 -2.1647   -2.2914 1.1052 -0.1123
H12 0.1123 -1.3366 -2.1647   -2.0146 -1.5536 0.1123
H13 1.3782 0.6554 -1.5297   -1.5894 0.4934 1.3782
H14 -1.3782 -0.6554 -1.5297   -1.4536 -0.8103 -1.3782
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2030 2.4322 2.4322 3.5815 3.5815 2.8195 2.8195 2.7161 2.7161 4.4943 4.4943 3.9604 3.9604
C2 1.2030 1.5235 1.5235 2.4204 2.4204 2.1190 2.1190 2.1663 2.1663 3.3654 3.3654 2.8878 2.8878
C3 2.4322 1.5235 2.4693 1.5271 2.4151 1.0958 3.0716 1.0897 3.3173 2.1992 3.3819 2.1600 2.8111
C4 2.4322 1.5235 2.4693 2.4151 1.5271 3.0716 1.0958 3.3173 1.0897 3.3819 2.1992 2.8111 2.1600
C5 3.5815 2.4204 1.5271 2.4151 1.5372 2.1777 2.8765 2.2276 3.3793 1.0900 2.2009 1.0936 2.1662
C6 3.5815 2.4204 2.4151 1.5271 1.5372 2.8765 2.1777 3.3793 2.2276 2.2009 1.0900 2.1662 1.0936
H7 2.8195 2.1190 1.0958 3.0716 2.1777 2.8765 3.8937 1.7560 3.6826 2.4432 3.9159 3.0518 2.8534
H8 2.8195 2.1190 3.0716 1.0958 2.8765 2.1777 3.8937 3.6826 1.7560 3.9159 2.4432 2.8534 3.0518
H9 2.7161 2.1663 1.0897 3.3173 2.2276 3.3793 1.7560 3.6826 4.2088 2.7724 4.2430 2.4498 3.8757
H10 2.7161 2.1663 3.3173 1.0897 3.3793 2.2276 3.6826 1.7560 4.2088 4.2430 2.7724 3.8757 2.4498
H11 4.4943 3.3654 2.1992 3.3819 1.0900 2.2009 2.4432 3.9159 2.7724 4.2430 2.6825 1.7575 2.4441
H12 4.4943 3.3654 3.3819 2.1992 2.2009 1.0900 3.9159 2.4432 4.2430 2.7724 2.6825 2.4441 1.7575
H13 3.9604 2.8878 2.1600 2.8111 1.0936 2.1662 3.0518 2.8534 2.4498 3.8757 1.7575 2.4441 3.0522
H14 3.9604 2.8878 2.8111 2.1600 2.1662 1.0936 2.8534 3.0518 3.8757 2.4498 2.4441 1.7575 3.0522
Maximum atom distance is 4.4943Å 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 125.864 O1 C2 C4 125.864
C2 C3 C5 105.012 C2 C4 C6 105.012
C3 C2 C4 108.273 C3 C5 C6 104.023
C4 C6 C5 104.023
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 106.854 C2 C3 H9 110.893
C2 C4 H8 106.854 C2 C4 H10 110.893
C3 C5 H11 113.293 C3 C5 H13 109.915
C4 C6 H12 113.293 C4 C6 H14 109.915
C5 C3 H7 111.187 C5 C3 H9 115.690
C5 C6 H12 112.695 C5 C6 H14 109.703
C6 C4 H8 111.187 C6 C4 H10 115.690
C6 C5 H11 112.695 C6 C5 H13 109.703
H7 C3 H9 106.919 H8 C4 H10 106.919
H11 C5 H13 107.196 H12 C6 H14 107.196

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