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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
B97D3/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4221 |
1.0791 |
0.0000 |
|
-0.1846 |
-0.3796 |
1.0791 |
| C2 |
0.1679 |
0.5094 |
1.2808 |
|
1.2252 |
-0.4093 |
0.5094 |
| C3 |
0.1679 |
0.5094 |
-1.2808 |
|
-1.0783 |
0.7113 |
0.5094 |
| C4 |
0.1679 |
-1.0326 |
1.2634 |
|
1.2096 |
-0.4017 |
-1.0326 |
| C5 |
0.1679 |
-1.0326 |
-1.2634 |
|
-1.0627 |
0.7037 |
-1.0326 |
| C6 |
0.8386 |
-1.5798 |
0.0000 |
|
0.3668 |
0.7541 |
-1.5798 |
| O7 |
-1.3094 |
1.9130 |
0.0000 |
|
-0.5728 |
-1.1775 |
1.9130 |
| H8 |
-0.3838 |
0.9110 |
2.1342 |
|
1.7513 |
-1.2787 |
0.9110 |
| H9 |
1.2072 |
0.8627 |
1.3510 |
|
1.7430 |
0.4946 |
0.8627 |
| H10 |
-0.3838 |
0.9110 |
-2.1342 |
|
-2.0870 |
0.5884 |
0.9110 |
| H11 |
1.2072 |
0.8627 |
-1.3510 |
|
-0.6868 |
1.6766 |
0.8627 |
| H12 |
-0.8699 |
-1.3881 |
1.3065 |
|
0.7944 |
-1.3537 |
-1.3881 |
| H13 |
0.6673 |
-1.4100 |
2.1625 |
|
2.2365 |
-0.3459 |
-1.4100 |
| H14 |
-0.8699 |
-1.3881 |
-1.3065 |
|
-1.5554 |
-0.2107 |
-1.3881 |
| H15 |
0.6673 |
-1.4100 |
-2.1625 |
|
-1.6527 |
1.5460 |
-1.4100 |
| H16 |
0.8037 |
-2.6752 |
0.0000 |
|
0.3516 |
0.7228 |
-2.6752 |
| H17 |
1.9007 |
-1.2976 |
0.0000 |
|
0.8314 |
1.7092 |
-1.2976 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5209 |
1.5209 |
2.5305 |
2.5305 |
2.9427 |
1.2177 |
2.1411 |
2.1276 |
2.1411 |
2.1276 |
2.8274 |
3.4725 |
2.8274 |
3.4725 |
3.9493 |
3.3233 |
| C2 |
1.5209 |
| 2.5617 |
1.5420 |
2.9750 |
2.5407 |
2.4069 |
1.0926 |
1.0999 |
3.4825 |
2.8516 |
2.1629 |
2.1704 |
3.3722 |
3.9736 |
3.4909 |
2.8122 |
| C3 |
1.5209 |
2.5617 |
| 2.9750 |
1.5420 |
2.5407 |
2.4069 |
3.4825 |
2.8516 |
1.0926 |
1.0999 |
3.3722 |
3.9736 |
2.1629 |
2.1704 |
3.4909 |
2.8122 |
| C4 |
2.5305 |
1.5420 |
2.9750 |
| 2.5268 |
1.5315 |
3.5292 |
2.2000 |
2.1633 |
3.9529 |
3.3923 |
1.0978 |
1.0955 |
2.7943 |
3.4826 |
2.1676 |
2.1608 |
| C5 |
2.5305 |
2.9750 |
1.5420 |
2.5268 |
|
1.5315 |
3.5292 |
3.9529 |
3.3923 |
2.2000 |
2.1633 |
2.7943 |
3.4826 |
1.0978 |
1.0955 |
2.1676 |
2.1608 |
| C6 |
2.9427 |
2.5407 |
2.5407 |
1.5315 |
1.5315 |
| 4.1005 |
3.5004 |
2.8155 |
3.5004 |
2.8155 |
2.1593 |
2.1759 |
2.1593 |
2.1759 |
1.0959 |
1.0990 |
| O7 |
1.2177 |
2.4069 |
2.4069 |
3.5292 |
3.5292 |
4.1005 |
| 2.5329 |
3.0433 |
2.5329 |
3.0433 |
3.5773 |
4.4301 |
3.5773 |
4.4301 |
5.0514 |
4.5401 |
| H8 |
2.1411 |
1.0926 |
3.4825 |
2.2000 |
3.9529 |
3.5004 |
2.5329 |
| 1.7740 |
4.2684 |
3.8315 |
2.4914 |
2.5480 |
4.1665 |
4.9953 |
4.3388 |
3.8277 |
| H9 |
2.1276 |
1.0999 |
2.8516 |
2.1633 |
3.3923 |
2.8155 |
3.0433 |
1.7740 |
| 3.8315 |
2.7020 |
3.0630 |
2.4728 |
4.0549 |
4.2191 |
3.8085 |
2.6406 |
| H10 |
2.1411 |
3.4825 |
1.0926 |
3.9529 |
2.2000 |
3.5004 |
2.5329 |
4.2684 |
3.8315 |
| 1.7740 |
4.1665 |
4.9953 |
2.4914 |
2.5480 |
4.3388 |
3.8277 |
| H11 |
2.1276 |
2.8516 |
1.0999 |
3.3923 |
2.1633 |
2.8155 |
3.0433 |
3.8315 |
2.7020 |
1.7740 |
| 4.0549 |
4.2191 |
3.0630 |
2.4728 |
3.8085 |
2.6406 |
| H12 |
2.8274 |
2.1629 |
3.3722 |
1.0978 |
2.7943 |
2.1593 |
3.5773 |
2.4914 |
3.0630 |
4.1665 |
4.0549 |
| 1.7596 |
2.6130 |
3.7944 |
2.4828 |
3.0645 |
| H13 |
3.4725 |
2.1704 |
3.9736 |
1.0955 |
3.4826 |
2.1759 |
4.4301 |
2.5480 |
2.4728 |
4.9953 |
4.2191 |
1.7596 |
| 3.7944 |
4.3250 |
2.5091 |
2.4920 |
| H14 |
2.8274 |
3.3722 |
2.1629 |
2.7943 |
1.0978 |
2.1593 |
3.5773 |
4.1665 |
4.0549 |
2.4914 |
3.0630 |
2.6130 |
3.7944 |
| 1.7596 |
2.4828 |
3.0645 |
| H15 |
3.4725 |
3.9736 |
2.1704 |
3.4826 |
1.0955 |
2.1759 |
4.4301 |
4.9953 |
4.2191 |
2.5480 |
2.4728 |
3.7944 |
4.3250 |
1.7596 |
| 2.5091 |
2.4920 |
| H16 |
3.9493 |
3.4909 |
3.4909 |
2.1676 |
2.1676 |
1.0959 |
5.0514 |
4.3388 |
3.8085 |
4.3388 |
3.8085 |
2.4828 |
2.5091 |
2.4828 |
2.5091 |
| 1.7610 |
| H17 |
3.3233 |
2.8122 |
2.8122 |
2.1608 |
2.1608 |
1.0990 |
4.5401 |
3.8277 |
2.6406 |
3.8277 |
2.6406 |
3.0645 |
2.4920 |
3.0645 |
2.4920 |
1.7610 |
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Maximum atom distance is 5.0514Å
between atoms O7 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
111.411 |
|
C1 |
C3 |
C5 |
111.411 |
|
C2 |
C1 |
C3 |
114.734 |
|
C2 |
C1 |
O7 |
122.630 |
|
C2 |
C4 |
C6 |
111.509 |
|
C3 |
C1 |
O7 |
122.630 |
|
C3 |
C5 |
C6 |
111.509 |
|
C4 |
C6 |
C5 |
111.167 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
108.914 |
|
C1 |
C2 |
H9 |
107.454 |
|
C1 |
C3 |
H10 |
108.914 |
|
C1 |
C3 |
H11 |
107.454 |
|
C2 |
C4 |
H12 |
108.867 |
|
C2 |
C4 |
H13 |
109.585 |
|
C3 |
C5 |
H14 |
108.867 |
|
C3 |
C5 |
H15 |
109.585 |
|
C4 |
C2 |
H8 |
112.107 |
|
C4 |
C2 |
H9 |
108.778 |
|
C4 |
C6 |
H16 |
110.075 |
|
C4 |
C6 |
H17 |
109.355 |
|
C5 |
C3 |
H10 |
112.107 |
|
C5 |
C3 |
H11 |
108.778 |
|
C5 |
C6 |
H16 |
110.075 |
|
C5 |
C6 |
H17 |
109.355 |
|
C6 |
C4 |
H12 |
109.304 |
|
C6 |
C4 |
H13 |
110.750 |
|
C6 |
C5 |
H14 |
109.304 |
|
C6 |
C5 |
H15 |
110.750 |
|
H8 |
C2 |
H9 |
108.011 |
|
H10 |
C3 |
H11 |
108.011 |
|
H12 |
C4 |
H13 |
106.688 |
|
H14 |
C5 |
H15 |
106.688 |
|
H16 |
C6 |
H17 |
106.705 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.