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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

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.4112 1.0858 0.0000   -0.1819 -0.3688 1.0858
C2 0.1670 0.5136 1.3011   1.2409 -0.4256 0.5136
C3 0.1670 0.5136 -1.3011   -1.0931 0.7252 0.5136
C4 0.1670 -1.0486 1.2824   1.2240 -0.4173 -1.0486
C5 0.1670 -1.0486 -1.2824   -1.0763 0.7169 -1.0486
C6 0.8456 -1.6045 0.0000   0.3740 0.7585 -1.6045
O7 -1.3179 1.9584 0.0000   -0.5828 -1.1820 1.9584
H8 -0.4048 0.9130 2.1459   1.7457 -1.3121 0.9130
H9 1.2070 0.8684 1.3993   1.7888 0.4637 0.8684
H10 -0.4048 0.9130 -2.1459   -2.1037 0.5860 0.9130
H11 1.2070 0.8684 -1.3993   -0.7213 1.7014 0.8684
H12 -0.8721 -1.4094 1.3320   0.8090 -1.3712 -1.4094
H13 0.6759 -1.4232 2.1815   2.2555 -0.3586 -1.4232
H14 -0.8721 -1.4094 -1.3320   -1.5803 -0.1931 -1.4094
H15 0.6759 -1.4232 -2.1815   -1.6577 1.5709 -1.4232
H16 0.8023 -2.7032 0.0000   0.3548 0.7196 -2.7032
H17 1.9136 -1.3299 0.0000   0.8463 1.7163 -1.3299
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12 H13 H14 H15 H16 H17
C1 1.5345 1.5345 2.5562 2.5562 2.9694 1.2584 2.1529 2.1503 2.1529 2.1503 2.8657 3.4980 2.8657 3.4980 3.9786 3.3526
C2 1.5345 2.6023 1.5623 3.0191 2.5768 2.4465 1.0955 1.1032 3.5169 2.9155 2.1860 2.1875 3.4221 4.0174 3.5277 2.8534
C3 1.5345 2.6023 3.0191 1.5623 2.5768 2.4465 3.5169 2.9155 1.0955 1.1032 3.4221 4.0174 2.1860 2.1875 3.5277 2.8534
C4 2.5562 1.5623 3.0191 2.5648 1.5538 3.5904 2.2182 2.1840 3.9910 3.4566 1.1011 1.0989 2.8364 3.5211 2.1877 2.1850
C5 2.5562 3.0191 1.5623 2.5648 1.5538 3.5904 3.9910 3.4566 2.2182 2.1840 2.8364 3.5211 1.1011 1.0989 2.1877 2.1850
C6 2.9694 2.5768 2.5768 1.5538 1.5538 4.1683 3.5364 2.8643 3.5364 2.8643 2.1824 2.1956 2.1824 2.1956 1.0995 1.1027
O7 1.2584 2.4465 2.4465 3.5904 3.5904 4.1683 2.5557 3.0856 2.5557 3.0856 3.6489 4.4910 3.6489 4.4910 5.1211 4.6103
H8 2.1529 1.0955 3.5169 2.2182 3.9910 3.5364 2.5557 1.7768 4.2918 3.8947 2.5049 2.5743 4.2081 5.0351 4.3748 3.8743
H9 2.1503 1.1032 2.9155 2.1840 3.4566 2.8643 3.0856 1.7768 3.8947 2.7987 3.0847 2.4790 4.1196 4.2844 3.8572 2.7000
H10 2.1529 3.5169 1.0955 3.9910 2.2182 3.5364 2.5557 4.2918 3.8947 1.7768 4.2081 5.0351 2.5049 2.5743 4.3748 3.8743
H11 2.1503 2.9155 1.1032 3.4566 2.1840 2.8643 3.0856 3.8947 2.7987 1.7768 4.1196 4.2844 3.0847 2.4790 3.8572 2.7000
H12 2.8657 2.1860 3.4221 1.1011 2.8364 2.1824 3.6489 2.5049 3.0847 4.2081 4.1196 1.7658 2.6640 3.8394 2.5004 3.0888
H13 3.4980 2.1875 4.0174 1.0989 3.5211 2.1956 4.4910 2.5743 2.4790 5.0351 4.2844 1.7658 3.8394 4.3630 2.5324 2.5099
H14 2.8657 3.4221 2.1860 2.8364 1.1011 2.1824 3.6489 4.2081 4.1196 2.5049 3.0847 2.6640 3.8394 1.7658 2.5004 3.0888
H15 3.4980 4.0174 2.1875 3.5211 1.0989 2.1956 4.4910 5.0351 4.2844 2.5743 2.4790 3.8394 4.3630 1.7658 2.5324 2.5099
H16 3.9786 3.5277 3.5277 2.1877 2.1877 1.0995 5.1211 4.3748 3.8572 4.3748 3.8572 2.5004 2.5324 2.5004 2.5324 1.7666
H17 3.3526 2.8534 2.8534 2.1850 2.1850 1.1027 4.6103 3.8743 2.7000 3.8743 2.7000 3.0888 2.5099 3.0888 2.5099 1.7666
Maximum atom distance is 5.1211Å 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 111.264 C1 C3 C5 111.264
C2 C1 C3 115.973 C2 C1 O7 122.010
C2 C4 C6 111.572 C3 C1 O7 122.010
C3 C5 C6 111.572 C4 C6 C5 111.250
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 108.738 C1 C2 H9 108.106
C1 C3 H10 108.738 C1 C3 H11 108.106
C2 C4 H12 109.093 C2 C4 H13 109.335
C3 C5 H14 109.093 C3 C5 H15 109.335
C4 C2 H8 111.951 C4 C2 H9 108.825
C4 C6 H16 109.896 C4 C6 H17 109.505
C5 C3 H10 111.951 C5 C3 H11 108.825
C5 C6 H16 109.896 C5 C6 H17 109.505
C6 C4 H12 109.397 C6 C4 H13 110.552
C6 C5 H14 109.397 C6 C5 H15 110.552
H8 C2 H9 107.826 H10 C3 H11 107.826
H12 C4 H13 106.761 H14 C5 H15 106.761
H16 C6 H17 106.679

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