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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

B97D3/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4221 1.0791 0.0000   -0.1846 -0.3796 1.0791
C2 0.1679 0.5094 1.2808   1.2252 -0.4093 0.5094
C3 0.1679 0.5094 -1.2808   -1.0783 0.7113 0.5094
C4 0.1679 -1.0326 1.2634   1.2096 -0.4017 -1.0326
C5 0.1679 -1.0326 -1.2634   -1.0627 0.7037 -1.0326
C6 0.8386 -1.5798 0.0000   0.3668 0.7541 -1.5798
O7 -1.3094 1.9130 0.0000   -0.5728 -1.1775 1.9130
H8 -0.3838 0.9110 2.1342   1.7513 -1.2787 0.9110
H9 1.2072 0.8627 1.3510   1.7430 0.4946 0.8627
H10 -0.3838 0.9110 -2.1342   -2.0870 0.5884 0.9110
H11 1.2072 0.8627 -1.3510   -0.6868 1.6766 0.8627
H12 -0.8699 -1.3881 1.3065   0.7944 -1.3537 -1.3881
H13 0.6673 -1.4100 2.1625   2.2365 -0.3459 -1.4100
H14 -0.8699 -1.3881 -1.3065   -1.5554 -0.2107 -1.3881
H15 0.6673 -1.4100 -2.1625   -1.6527 1.5460 -1.4100
H16 0.8037 -2.6752 0.0000   0.3516 0.7228 -2.6752
H17 1.9007 -1.2976 0.0000   0.8314 1.7092 -1.2976
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5209 1.5209 2.5305 2.5305 2.9427 1.2177 2.1411 2.1276 2.1411 2.1276 2.8274 3.4725 2.8274 3.4725 3.9493 3.3233
C2 1.5209 2.5617 1.5420 2.9750 2.5407 2.4069 1.0926 1.0999 3.4825 2.8516 2.1629 2.1704 3.3722 3.9736 3.4909 2.8122
C3 1.5209 2.5617 2.9750 1.5420 2.5407 2.4069 3.4825 2.8516 1.0926 1.0999 3.3722 3.9736 2.1629 2.1704 3.4909 2.8122
C4 2.5305 1.5420 2.9750 2.5268 1.5315 3.5292 2.2000 2.1633 3.9529 3.3923 1.0978 1.0955 2.7943 3.4826 2.1676 2.1608
C5 2.5305 2.9750 1.5420 2.5268 1.5315 3.5292 3.9529 3.3923 2.2000 2.1633 2.7943 3.4826 1.0978 1.0955 2.1676 2.1608
C6 2.9427 2.5407 2.5407 1.5315 1.5315 4.1005 3.5004 2.8155 3.5004 2.8155 2.1593 2.1759 2.1593 2.1759 1.0959 1.0990
O7 1.2177 2.4069 2.4069 3.5292 3.5292 4.1005 2.5329 3.0433 2.5329 3.0433 3.5773 4.4301 3.5773 4.4301 5.0514 4.5401
H8 2.1411 1.0926 3.4825 2.2000 3.9529 3.5004 2.5329 1.7740 4.2684 3.8315 2.4914 2.5480 4.1665 4.9953 4.3388 3.8277
H9 2.1276 1.0999 2.8516 2.1633 3.3923 2.8155 3.0433 1.7740 3.8315 2.7020 3.0630 2.4728 4.0549 4.2191 3.8085 2.6406
H10 2.1411 3.4825 1.0926 3.9529 2.2000 3.5004 2.5329 4.2684 3.8315 1.7740 4.1665 4.9953 2.4914 2.5480 4.3388 3.8277
H11 2.1276 2.8516 1.0999 3.3923 2.1633 2.8155 3.0433 3.8315 2.7020 1.7740 4.0549 4.2191 3.0630 2.4728 3.8085 2.6406
H12 2.8274 2.1629 3.3722 1.0978 2.7943 2.1593 3.5773 2.4914 3.0630 4.1665 4.0549 1.7596 2.6130 3.7944 2.4828 3.0645
H13 3.4725 2.1704 3.9736 1.0955 3.4826 2.1759 4.4301 2.5480 2.4728 4.9953 4.2191 1.7596 3.7944 4.3250 2.5091 2.4920
H14 2.8274 3.3722 2.1629 2.7943 1.0978 2.1593 3.5773 4.1665 4.0549 2.4914 3.0630 2.6130 3.7944 1.7596 2.4828 3.0645
H15 3.4725 3.9736 2.1704 3.4826 1.0955 2.1759 4.4301 4.9953 4.2191 2.5480 2.4728 3.7944 4.3250 1.7596 2.5091 2.4920
H16 3.9493 3.4909 3.4909 2.1676 2.1676 1.0959 5.0514 4.3388 3.8085 4.3388 3.8085 2.4828 2.5091 2.4828 2.5091 1.7610
H17 3.3233 2.8122 2.8122 2.1608 2.1608 1.0990 4.5401 3.8277 2.6406 3.8277 2.6406 3.0645 2.4920 3.0645 2.4920 1.7610
Maximum atom distance is 5.0514Å 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 111.411 C1 C3 C5 111.411
C2 C1 C3 114.734 C2 C1 O7 122.630
C2 C4 C6 111.509 C3 C1 O7 122.630
C3 C5 C6 111.509 C4 C6 C5 111.167
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.914 C1 C2 H9 107.454
C1 C3 H10 108.914 C1 C3 H11 107.454
C2 C4 H12 108.867 C2 C4 H13 109.585
C3 C5 H14 108.867 C3 C5 H15 109.585
C4 C2 H8 112.107 C4 C2 H9 108.778
C4 C6 H16 110.075 C4 C6 H17 109.355
C5 C3 H10 112.107 C5 C3 H11 108.778
C5 C6 H16 110.075 C5 C6 H17 109.355
C6 C4 H12 109.304 C6 C4 H13 110.750
C6 C5 H14 109.304 C6 C5 H15 110.750
H8 C2 H9 108.011 H10 C3 H11 108.011
H12 C4 H13 106.688 H14 C5 H15 106.688
H16 C6 H17 106.705

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