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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

CID/3-21G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.4508 -1.0652 0.0000   0.1927 0.4075 -1.0652
C2 -0.1833 -0.5268 1.2759   1.0751 -0.7112 -0.5268
C3 -0.1833 -0.5268 -1.2759   -1.2318 0.3797 -0.5268
C4 -0.1833 1.0249 1.2684   1.0683 -0.7080 1.0249
C5 -0.1833 1.0249 -1.2684   -1.2250 0.3765 1.0249
C6 -0.8787 1.5667 0.0000   -0.3756 -0.7944 1.5667
O7 1.3893 -1.8557 0.0000   0.5939 1.2560 -1.8557
H8 0.3680 -0.9207 2.1283   2.0813 -0.5772 -0.9207
H9 -1.2168 -0.8815 1.3263   0.6788 -1.6670 -0.8815
H10 0.3680 -0.9207 -2.1283   -1.7667 1.2424 -0.9207
H11 -1.2168 -0.8815 -1.3263   -1.7192 -0.5330 -0.8815
H12 0.8492 1.3812 1.2911   1.5302 0.2158 1.3812
H13 -0.6821 1.3943 2.1655   1.6661 -1.5423 1.3943
H14 0.8492 1.3812 -1.2911   -0.8041 1.3197 1.3812
H15 -0.6821 1.3943 -2.1655   -2.2492 0.3091 1.3943
H16 -0.8572 2.6580 0.0000   -0.3665 -0.7750 2.6580
H17 -1.9264 1.2536 0.0000   -0.8235 -1.7415 1.2536
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5231 1.5231 2.5258 2.5258 2.9486 1.2271 2.1348 2.1386 2.1348 2.1386 2.7948 3.4673 2.7948 3.4673 3.9463 3.3208
C2 1.5231 2.5518 1.5517 2.9801 2.5483 2.4222 1.0889 1.0938 3.4709 2.8223 2.1695 2.1750 3.3610 3.9727 3.4964 2.7992
C3 1.5231 2.5518 2.9801 1.5517 2.5483 2.4222 3.4709 2.8223 1.0889 1.0938 3.3610 3.9727 2.1695 2.1750 3.4964 2.7992
C4 2.5258 1.5517 2.9801 2.5367 1.5446 3.5185 2.1975 2.1693 3.9530 3.3815 1.0926 1.0909 2.7828 3.4895 2.1748 2.1678
C5 2.5258 2.9801 1.5517 2.5367 1.5446 3.5185 3.9530 3.3815 2.1975 2.1693 2.7828 3.4895 1.0926 1.0909 2.1748 2.1678
C6 2.9486 2.5483 2.5483 1.5446 1.5446 4.1057 3.5030 2.8048 3.5030 2.8048 2.1650 2.1812 2.1650 2.1812 1.0915 1.0934
O7 1.2271 2.4222 2.4222 3.5185 3.5185 4.1057 2.5391 3.0822 2.5391 3.0822 3.5265 4.4207 3.5265 4.4207 5.0418 4.5455
H8 2.1348 1.0889 3.4709 2.1975 3.9530 3.5030 2.5391 1.7765 4.2565 3.8009 2.4963 2.5423 4.1500 4.9898 4.3403 3.8107
H9 2.1386 1.0938 2.8223 2.1693 3.3815 2.8048 3.0822 1.7765 3.8009 2.6526 3.0643 2.4839 4.0298 4.2021 3.7969 2.6118
H10 2.1348 3.4709 1.0889 3.9530 2.1975 3.5030 2.5391 4.2565 3.8009 1.7765 4.1500 4.9898 2.4963 2.5423 4.3403 3.8107
H11 2.1386 2.8223 1.0938 3.3815 2.1693 2.8048 3.0822 3.8009 2.6526 1.7765 4.0298 4.2021 3.0643 2.4839 3.7969 2.6118
H12 2.7948 2.1695 3.3610 1.0926 2.7828 2.1650 3.5265 2.4963 3.0643 4.1500 4.0298 1.7634 2.5822 3.7806 2.4918 3.0639
H13 3.4673 2.1750 3.9727 1.0909 3.4895 2.1812 4.4207 2.5423 2.4839 4.9898 4.2021 1.7634 3.7806 4.3310 2.5133 2.5015
H14 2.7948 3.3610 2.1695 2.7828 1.0926 2.1650 3.5265 4.1500 4.0298 2.4963 3.0643 2.5822 3.7806 1.7634 2.4918 3.0639
H15 3.4673 3.9727 2.1750 3.4895 1.0909 2.1812 4.4207 4.9898 4.2021 2.5423 2.4839 3.7806 4.3310 1.7634 2.5133 2.5015
H16 3.9463 3.4964 3.4964 2.1748 2.1748 1.0915 5.0418 4.3403 3.7969 4.3403 3.7969 2.4918 2.5133 2.4918 2.5133 1.7650
H17 3.3208 2.7992 2.7992 2.1678 2.1678 1.0934 4.5455 3.8107 2.6118 3.8107 2.6118 3.0639 2.5015 3.0639 2.5015 1.7650
Maximum atom distance is 5.0418Å 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 110.452 C1 C3 C5 110.452
C2 C1 C3 113.792 C2 C1 O7 123.104
C2 C4 C6 110.775 C3 C1 O7 123.104
C3 C5 C6 110.775 C4 C6 C5 110.403
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.483 C1 C2 H9 108.499
C1 C3 H10 108.483 C1 C3 H11 108.499
C2 C4 H12 109.027 C2 C4 H13 109.550
C3 C5 H14 109.027 C3 C5 H15 109.550
C4 C2 H8 111.446 C4 C2 H9 108.939
C4 C6 H16 109.986 C4 C6 H17 109.326
C5 C3 H10 111.446 C5 C3 H11 108.939
C5 C6 H16 109.986 C5 C6 H17 109.326
C6 C4 H12 109.159 C6 C4 H13 110.532
C6 C5 H14 109.159 C6 C5 H15 110.532
H8 C2 H9 108.962 H10 C3 H11 108.962
H12 C4 H13 107.731 H14 C5 H15 107.731
H16 C6 H17 107.765

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