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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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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 |
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Maximum atom distance is 5.1211Å
between atoms O7 and H16.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.