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Geometry for C6H10O (cyclohexanone) 1A' CS

1910171554
InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2 INChIKey=JHIVVAPYMSGYDF-UHFFFAOYSA-N

B3PW91/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4134 1.0815 0.0000   -0.1730 -0.3755 1.0815
C2 0.1584 0.4994 1.2797   1.2286 -0.3915 0.4994
C3 0.1584 0.4994 -1.2797   -1.0961 0.6793 0.4994
C4 0.1584 -1.0358 1.2605   1.2111 -0.3834 -1.0358
C5 0.1584 -1.0358 -1.2605   -1.0786 0.6713 -1.0358
C6 0.8259 -1.5830 0.0000   0.3455 0.7502 -1.5830
O7 -1.2622 1.9420 0.0000   -0.5281 -1.1464 1.9420
H8 -0.4040 0.9026 2.1250   1.7611 -1.2559 0.9026
H9 1.1940 0.8569 1.3727   1.7464 0.5102 0.8569
H10 -0.4040 0.9026 -2.1250   -2.0991 0.5221 0.9026
H11 1.1940 0.8569 -1.3727   -0.7473 1.6588 0.8569
H12 -0.8772 -1.3957 1.3090   0.8219 -1.3444 -1.3957
H13 0.6573 -1.4150 2.1585   2.2355 -0.3060 -1.4150
H14 -0.8772 -1.3957 -1.3090   -1.5559 -0.2491 -1.3957
H15 0.6573 -1.4150 -2.1585   -1.6855 1.5001 -1.4150
H16 0.7891 -2.6778 0.0000   0.3302 0.7168 -2.6778
H17 1.8900 -1.3097 0.0000   0.7907 1.7167 -1.3097
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5178 1.5178 2.5295 2.5295 2.9386 1.2087 2.1326 2.1257 2.1326 2.1257 2.8399 3.4696 2.8399 3.4696 3.9469 3.3202
C2 1.5178 2.5595 1.5352 2.9680 2.5336 2.3952 1.0924 1.0995 3.4744 2.8698 2.1597 2.1647 3.3712 3.9667 3.4828 2.8123
C3 1.5178 2.5595 2.9680 1.5352 2.5336 2.3952 3.4744 2.8698 1.0924 1.0995 3.3712 3.9667 2.1597 2.1647 3.4828 2.8123
C4 2.5295 1.5352 2.9680 2.5209 1.5276 3.5318 2.1957 2.1604 3.9415 3.4042 1.0975 1.0951 2.7936 3.4759 2.1640 2.1592
C5 2.5295 2.9680 1.5352 2.5209 1.5276 3.5318 3.9415 3.4042 2.1957 2.1604 2.7936 3.4759 1.0975 1.0951 2.1640 2.1592
C6 2.9386 2.5336 2.5336 1.5276 1.5276 4.0970 3.4938 2.8236 3.4938 2.8236 2.1562 2.1715 2.1562 2.1715 1.0954 1.0986
O7 1.2087 2.3952 2.3952 3.5318 3.5318 4.0970 2.5164 3.0158 2.5164 3.0158 3.6057 4.4286 3.6057 4.4286 5.0547 4.5288
H8 2.1326 1.0924 3.4744 2.1957 3.9415 3.4938 2.5164 1.7668 4.2500 3.8458 2.4843 2.5493 4.1591 4.9846 4.3311 3.8305
H9 2.1257 1.0995 2.8698 2.1604 3.4042 2.8236 3.0158 1.7668 3.8458 2.7455 3.0607 2.4631 4.0689 4.2331 3.8134 2.6576
H10 2.1326 3.4744 1.0924 3.9415 2.1957 3.4938 2.5164 4.2500 3.8458 1.7668 4.1591 4.9846 2.4843 2.5493 4.3311 3.8305
H11 2.1257 2.8698 1.0995 3.4042 2.1604 2.8236 3.0158 3.8458 2.7455 1.7668 4.0689 4.2331 3.0607 2.4631 3.8134 2.6576
H12 2.8399 2.1597 3.3712 1.0975 2.7936 2.1562 3.6057 2.4843 3.0607 4.1591 4.0689 1.7541 2.6180 3.7919 2.4767 3.0624
H13 3.4696 2.1647 3.9667 1.0951 3.4759 2.1715 4.4286 2.5493 2.4631 4.9846 4.2331 1.7541 3.7919 4.3169 2.5042 2.4879
H14 2.8399 3.3712 2.1597 2.7936 1.0975 2.1562 3.6057 4.1591 4.0689 2.4843 3.0607 2.6180 3.7919 1.7541 2.4767 3.0624
H15 3.4696 3.9667 2.1647 3.4759 1.0951 2.1715 4.4286 4.9846 4.2331 2.5493 2.4631 3.7919 4.3169 1.7541 2.5042 2.4879
H16 3.9469 3.4828 3.4828 2.1640 2.1640 1.0954 5.0547 4.3311 3.8134 4.3311 3.8134 2.4767 2.5042 2.4767 2.5042 1.7560
H17 3.3202 2.8123 2.8123 2.1592 2.1592 1.0986 4.5288 3.8305 2.6576 3.8305 2.6576 3.0624 2.4879 3.0624 2.4879 1.7560
Maximum atom distance is 5.0547Å between atoms O7 and H16.
picture of cyclohexanone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 111.896 C1 C3 C5 111.896
C2 C1 C3 114.953 C2 C1 O7 122.523
C2 C4 C6 111.624 C3 C1 O7 122.523
C3 C5 C6 111.624 C4 C6 C5 111.197
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.473 C1 C2 H9 107.545
C1 C3 H10 108.473 C1 C3 H11 107.545
C2 C4 H12 109.108 C2 C4 H13 109.634
C3 C5 H14 109.108 C3 C5 H15 109.634
C4 C2 H8 112.261 C4 C2 H9 109.039
C4 C6 H16 110.079 C4 C6 H17 109.520
C5 C3 H10 112.261 C5 C3 H11 109.039
C5 C6 H16 110.079 C5 C6 H17 109.520
C6 C4 H12 109.350 C6 C4 H13 110.703
C6 C5 H14 109.350 C6 C5 H15 110.703
H8 C2 H9 107.422 H10 C3 H11 107.422
H12 C4 H13 106.265 H14 C5 H15 106.265
H16 C6 H17 106.324

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