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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
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 |
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Maximum atom distance is 5.0418Å
between atoms O7 and H16.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.