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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

B3PW91/6-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4042 1.0775 0.0000   -0.1894 -0.3571 1.0775
C2 0.1552 0.4980 1.2829   1.2062 -0.4639 0.4980
C3 0.1552 0.4980 -1.2829   -1.0608 0.7381 0.4980
C4 0.1552 -1.0454 1.2654   1.1907 -0.4557 -1.0454
C5 0.1552 -1.0454 -1.2654   -1.0453 0.7299 -1.0454
C6 0.8304 -1.5931 0.0000   0.3890 0.7337 -1.5931
O7 -1.2586 1.9773 0.0000   -0.5896 -1.1120 1.9773
H8 -0.4181 0.8969 2.1251   1.6816 -1.3649 0.8969
H9 1.1930 0.8527 1.3888   1.7858 0.4034 0.8527
H10 -0.4181 0.8969 -2.1251   -2.0734 0.6261 0.8969
H11 1.1930 0.8527 -1.3888   -0.6681 1.7046 0.8527
H12 -0.8825 -1.4056 1.3087   0.7428 -1.3927 -1.4056
H13 0.6565 -1.4218 2.1654   2.2207 -0.4344 -1.4218
H14 -0.8825 -1.4056 -1.3087   -1.5696 -0.1667 -1.4056
H15 0.6565 -1.4218 -2.1654   -1.6056 1.5945 -1.4218
H16 0.7955 -2.6899 0.0000   0.3727 0.7028 -2.6899
H17 1.8944 -1.3112 0.0000   0.8874 1.6736 -1.3112
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5149 1.5149 2.5340 2.5340 2.9422 1.2408 2.1328 2.1285 2.1328 2.1285 2.8474 3.4729 2.8474 3.4729 3.9539 3.3150
C2 1.5149 2.5659 1.5434 2.9793 2.5445 2.4152 1.0941 1.1019 3.4789 2.8881 2.1682 2.1715 3.3789 3.9785 3.4955 2.8184
C3 1.5149 2.5659 2.9793 1.5434 2.5445 2.4152 3.4789 2.8881 1.0941 1.1019 3.3789 3.9785 2.1682 2.1715 3.4955 2.8184
C4 2.5340 1.5434 2.9793 2.5309 1.5353 3.5689 2.2000 2.1668 3.9493 3.4241 1.0993 1.0968 2.7987 3.4877 2.1716 2.1672
C5 2.5340 2.9793 1.5434 2.5309 1.5353 3.5689 3.9493 3.4241 2.2000 2.1668 2.7987 3.4877 1.0993 1.0968 2.1716 2.1672
C6 2.9422 2.5445 2.5445 1.5353 1.5353 4.1366 3.5036 2.8359 3.5036 2.8359 2.1638 2.1791 2.1638 2.1791 1.0974 1.1007
O7 1.2408 2.4152 2.4152 3.5689 3.5689 4.1366 2.5278 3.0338 2.5278 3.0338 3.6467 4.4622 3.6467 4.4622 5.0993 4.5558
H8 2.1328 1.0941 3.4789 2.2000 3.9493 3.5036 2.5278 1.7720 4.2502 3.8659 2.4867 2.5559 4.1603 4.9940 4.3421 3.8392
H9 2.1285 1.1019 2.8881 2.1668 3.4241 2.8359 3.0338 1.7720 3.8659 2.7776 3.0683 2.4626 4.0846 4.2537 3.8258 2.6652
H10 2.1328 3.4789 1.0941 3.9493 2.2000 3.5036 2.5278 4.2502 3.8659 1.7720 4.1603 4.9940 2.4867 2.5559 4.3421 3.8392
H11 2.1285 2.8881 1.1019 3.4241 2.1668 2.8359 3.0338 3.8659 2.7776 1.7720 4.0846 4.2537 3.0683 2.4626 3.8258 2.6652
H12 2.8474 2.1682 3.3789 1.0993 2.7987 2.1638 3.6467 2.4867 3.0683 4.1603 4.0846 1.7615 2.6173 3.7998 2.4855 3.0713
H13 3.4729 2.1715 3.9785 1.0968 3.4877 2.1791 4.4622 2.5559 2.4626 4.9940 4.2537 1.7615 3.7998 4.3309 2.5133 2.4967
H14 2.8474 3.3789 2.1682 2.7987 1.0993 2.1638 3.6467 4.1603 4.0846 2.4867 3.0683 2.6173 3.7998 1.7615 2.4855 3.0713
H15 3.4729 3.9785 2.1715 3.4877 1.0968 2.1791 4.4622 4.9940 4.2537 2.5559 2.4626 3.7998 4.3309 1.7615 2.5133 2.4967
H16 3.9539 3.4955 3.4955 2.1716 2.1716 1.0974 5.0993 4.3421 3.8258 4.3421 3.8258 2.4855 2.5133 2.4855 2.5133 1.7631
H17 3.3150 2.8184 2.8184 2.1672 2.1672 1.1007 4.5558 3.8392 2.6652 3.8392 2.6652 3.0713 2.4967 3.0713 2.4967 1.7631
Maximum atom distance is 5.0993Å 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 111.899 C1 C3 C5 111.899
C2 C1 C3 115.753 C2 C1 O7 122.122
C2 C4 C6 111.474 C3 C1 O7 122.122
C3 C5 C6 111.474 C4 C6 C5 111.016
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.596 C1 C2 H9 107.817
C1 C3 H10 108.596 C1 C3 H11 107.817
C2 C4 H12 109.103 C2 C4 H13 109.504
C3 C5 H14 109.103 C3 C5 H15 109.504
C4 C2 H8 111.919 C4 C2 H9 108.847
C4 C6 H16 110.035 C4 C6 H17 109.496
C5 C3 H10 111.919 C5 C3 H11 108.847
C5 C6 H16 110.035 C5 C6 H17 109.496
C6 C4 H12 109.307 C6 C4 H13 110.660
C6 C5 H14 109.307 C6 C5 H15 110.660
H8 C2 H9 107.589 H10 C3 H11 107.589
H12 C4 H13 106.663 H14 C5 H15 106.663
H16 C6 H17 106.663

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