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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

TPSSh/3-21G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 2.1664   2.1546 0.2261 0.0000
C2 0.0000 0.0000 0.9329   0.9278 0.0974 0.0000
C3 0.0000 1.2495 0.0214   -0.1091 1.2450 0.0000
C4 0.0000 -1.2495 0.0214   0.1517 -1.2405 0.0000
C5 0.3260 0.7083 -1.3894   -1.4557 0.5594 0.3260
C6 -0.3260 -0.7083 -1.3894   -1.3079 -0.8494 -0.3260
H7 -1.0169 1.6719 0.0406   -0.1341 1.6670 -1.0169
H8 1.0169 -1.6719 0.0406   0.2149 -1.6585 1.0169
H9 0.6926 2.0072 0.4006   0.1889 2.0380 0.6926
H10 -0.6926 -2.0072 0.4006   0.6079 -1.9544 -0.6926
H11 -0.0596 1.3473 -2.1894   -2.3180 1.1114 -0.0596
H12 0.0596 -1.3473 -2.1894   -2.0368 -1.5684 0.0596
H13 1.4129 0.6079 -1.5082   -1.5634 0.4472 1.4129
H14 -1.4129 -0.6079 -1.5082   -1.4365 -0.7620 -1.4129
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2335 2.4824 2.4824 3.6403 3.6403 2.8893 2.8893 2.7616 2.7616 4.5598 4.5598 3.9835 3.9835
C2 1.2335 1.5467 1.5467 2.4497 2.4497 2.1507 2.1507 2.1890 2.1890 3.4011 3.4011 2.8853 2.8853
C3 2.4824 1.5467 2.4991 1.5458 2.4351 1.1013 3.0934 1.0943 3.3511 2.2138 3.4109 2.1789 2.7904
C4 2.4824 1.5467 2.4991 2.4351 1.5458 3.0934 1.1013 3.3511 1.0943 3.4109 2.2138 2.7904 2.1789
C5 3.6403 2.4497 1.5458 2.4351 1.5594 2.1856 2.8614 2.2418 3.4081 1.0941 2.2218 1.0980 2.1841
C6 3.6403 2.4497 2.4351 1.5458 1.5594 2.8614 2.1856 3.4081 2.2418 2.2218 1.0941 2.1841 1.0980
H7 2.8893 2.1507 1.1013 3.0934 2.1856 2.8614 3.9137 1.7789 3.7108 2.4484 3.9047 3.0716 2.7844
H8 2.8893 2.1507 3.0934 1.1013 2.8614 2.1856 3.9137 3.7108 1.7789 3.9047 2.4484 2.7844 3.0716
H9 2.7616 2.1890 1.0943 3.3511 2.2418 3.4081 1.7789 3.7108 4.2466 2.7766 4.2850 2.4739 3.8621
H10 2.7616 2.1890 3.3511 1.0943 3.4081 2.2418 3.7108 1.7789 4.2466 4.2850 2.7766 3.8621 2.4739
H11 4.5598 3.4011 2.2138 3.4109 1.0941 2.2218 2.4484 3.9047 2.7766 4.2850 2.6972 1.7830 2.4735
H12 4.5598 3.4011 3.4109 2.2138 2.2218 1.0941 3.9047 2.4484 4.2850 2.7766 2.6972 2.4735 1.7830
H13 3.9835 2.8853 2.1789 2.7904 1.0980 2.1841 3.0716 2.7844 2.4739 3.8621 1.7830 2.4735 3.0763
H14 3.9835 2.8853 2.7904 2.1789 2.1841 1.0980 2.7844 3.0716 3.8621 2.4739 2.4735 1.7830 3.0763
Maximum atom distance is 4.5598Å 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 126.109 O1 C2 C4 126.109
C2 C3 C5 104.772 C2 C4 C6 104.772
C3 C2 C4 107.781 C3 C5 C6 103.291
C4 C6 C5 103.291
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.430 C2 C3 H9 110.801
C2 C4 H8 107.430 C2 C4 H10 110.801
C3 C5 H11 112.862 C3 C5 H13 109.848
C4 C6 H12 112.862 C4 C6 H14 109.848
C5 C3 H7 110.177 C5 C3 H9 115.162
C5 C6 H12 112.529 C5 C6 H14 109.320
C6 C4 H8 110.177 C6 C4 H10 115.162
C6 C5 H11 112.529 C6 C5 H13 109.320
H7 C3 H9 108.233 H8 C4 H10 108.233
H11 C5 H13 108.856 H12 C6 H14 108.856

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