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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

QCISD/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 2.1419   2.1419 0.0000 0.0000
C2 0.0000 0.0000 0.9281   0.9281 0.0000 0.0000
C3 0.0000 1.2472 0.0255   0.0255 1.2398 -0.1351
C4 0.0000 -1.2472 0.0255   0.0255 -1.2398 0.1351
C5 0.3206 0.7044 -1.3793   -1.3793 0.7349 0.2424
C6 -0.3206 -0.7044 -1.3793   -1.3793 -0.7349 -0.2424
H7 -1.0214 1.6757 0.0587   0.0587 1.5552 -1.1969
H8 1.0214 -1.6757 0.0587   0.0587 -1.5552 1.1969
H9 0.6940 2.0127 0.4099   0.4099 2.0761 0.4718
H10 -0.6940 -2.0127 0.4099   0.4099 -2.0761 -0.4718
H11 -0.0532 1.3478 -2.1937   -2.1937 1.3341 -0.1989
H12 0.0532 -1.3478 -2.1937   -2.1937 -1.3341 0.1989
H13 1.4171 0.6101 -1.5040   -1.5040 0.7600 1.3427
H14 -1.4171 -0.6101 -1.5040   -1.5040 -0.7600 -1.3427
Atom - Atom Distances (Å)
  O1 C2 C3 C4 C5 C6 H7 H8 H9 H10 H11 H12 H13 H14
O1 1.2138 2.4565 2.4565 3.6052 3.6052 2.8619 2.8619 2.7445 2.7445 4.5405 4.5405 3.9589 3.9589
C2 1.2138 1.5395 1.5395 2.4337 2.4337 2.1464 2.1464 2.1911 2.1911 3.4007 3.4007 2.8802 2.8802
C3 2.4565 1.5395 2.4943 1.5398 2.4259 1.1082 3.0963 1.1025 3.3550 2.2221 3.4149 2.1803 2.7923
C4 2.4565 1.5395 2.4943 2.4259 1.5398 3.0963 1.1082 3.3550 1.1025 3.4149 2.2221 2.7923 2.1803
C5 3.6052 2.4337 1.5398 2.4259 1.5478 2.1937 2.8677 2.2478 3.4078 1.1031 2.2239 1.1076 2.1824
C6 3.6052 2.4337 2.4259 1.5398 1.5478 2.8677 2.1937 3.4078 2.2478 2.2239 1.1031 2.1824 1.1076
H7 2.8619 2.1464 1.1082 3.0963 2.1937 2.8677 3.9249 1.7831 3.7195 2.4735 3.9204 3.0861 2.7970
H8 2.8619 2.1464 3.0963 1.1082 2.8677 2.1937 3.9249 3.7195 1.7831 3.9204 2.4735 2.7970 3.0861
H9 2.7445 2.1911 1.1025 3.3550 2.2478 3.4078 1.7831 3.7195 4.2580 2.7891 4.2991 2.4807 3.8728
H10 2.7445 2.1911 3.3550 1.1025 3.4078 2.2478 3.7195 1.7831 4.2580 4.2991 2.7891 3.8728 2.4807
H11 4.5405 3.4007 2.2221 3.4149 1.1031 2.2239 2.4735 3.9204 2.7891 4.2991 2.6976 1.7837 2.4837
H12 4.5405 3.4007 3.4149 2.2221 2.2239 1.1031 3.9204 2.4735 4.2991 2.7891 2.6976 2.4837 1.7837
H13 3.9589 2.8802 2.1803 2.7923 1.1076 2.1824 3.0861 2.7970 2.4807 3.8728 1.7837 2.4837 3.0857
H14 3.9589 2.8802 2.7923 2.1803 2.1824 1.1076 2.7970 3.0861 3.8728 2.4807 2.4837 1.7837 3.0857
Maximum atom distance is 4.5405Å 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 125.892 O1 C2 C4 125.892
C2 C3 C5 104.436 C2 C4 C6 104.436
C3 C2 C4 108.217 C3 C5 C6 103.567
C4 C6 C5 103.567
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H7 107.200 C2 C3 H9 110.987
C2 C4 H8 107.200 C2 C4 H10 110.987
C3 C5 H11 113.415 C3 C5 H13 109.808
C4 C6 H12 113.415 C4 C6 H14 109.808
C5 C3 H7 110.827 C5 C3 H9 115.584
C5 C6 H12 112.983 C5 C6 H14 109.428
C6 C4 H8 110.827 C6 C4 H10 115.584
C6 C5 H11 112.983 C6 C5 H13 109.428
H7 C3 H9 107.530 H8 C4 H10 107.530
H11 C5 H13 107.577 H12 C6 H14 107.577

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