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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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
B3PW91/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.4134 |
1.0815 |
0.0000 |
|
-0.1730 |
-0.3755 |
1.0815 |
| C2 |
0.1584 |
0.4994 |
1.2797 |
|
1.2286 |
-0.3915 |
0.4994 |
| C3 |
0.1584 |
0.4994 |
-1.2797 |
|
-1.0961 |
0.6793 |
0.4994 |
| C4 |
0.1584 |
-1.0358 |
1.2605 |
|
1.2111 |
-0.3834 |
-1.0358 |
| C5 |
0.1584 |
-1.0358 |
-1.2605 |
|
-1.0786 |
0.6713 |
-1.0358 |
| C6 |
0.8259 |
-1.5830 |
0.0000 |
|
0.3455 |
0.7502 |
-1.5830 |
| O7 |
-1.2622 |
1.9420 |
0.0000 |
|
-0.5281 |
-1.1464 |
1.9420 |
| H8 |
-0.4040 |
0.9026 |
2.1250 |
|
1.7611 |
-1.2559 |
0.9026 |
| H9 |
1.1940 |
0.8569 |
1.3727 |
|
1.7464 |
0.5102 |
0.8569 |
| H10 |
-0.4040 |
0.9026 |
-2.1250 |
|
-2.0991 |
0.5221 |
0.9026 |
| H11 |
1.1940 |
0.8569 |
-1.3727 |
|
-0.7473 |
1.6588 |
0.8569 |
| H12 |
-0.8772 |
-1.3957 |
1.3090 |
|
0.8219 |
-1.3444 |
-1.3957 |
| H13 |
0.6573 |
-1.4150 |
2.1585 |
|
2.2355 |
-0.3060 |
-1.4150 |
| H14 |
-0.8772 |
-1.3957 |
-1.3090 |
|
-1.5559 |
-0.2491 |
-1.3957 |
| H15 |
0.6573 |
-1.4150 |
-2.1585 |
|
-1.6855 |
1.5001 |
-1.4150 |
| H16 |
0.7891 |
-2.6778 |
0.0000 |
|
0.3302 |
0.7168 |
-2.6778 |
| H17 |
1.8900 |
-1.3097 |
0.0000 |
|
0.7907 |
1.7167 |
-1.3097 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
| C1 |
|
1.5178 |
1.5178 |
2.5295 |
2.5295 |
2.9386 |
1.2087 |
2.1326 |
2.1257 |
2.1326 |
2.1257 |
2.8399 |
3.4696 |
2.8399 |
3.4696 |
3.9469 |
3.3202 |
| C2 |
1.5178 |
| 2.5595 |
1.5352 |
2.9680 |
2.5336 |
2.3952 |
1.0924 |
1.0995 |
3.4744 |
2.8698 |
2.1597 |
2.1647 |
3.3712 |
3.9667 |
3.4828 |
2.8123 |
| C3 |
1.5178 |
2.5595 |
| 2.9680 |
1.5352 |
2.5336 |
2.3952 |
3.4744 |
2.8698 |
1.0924 |
1.0995 |
3.3712 |
3.9667 |
2.1597 |
2.1647 |
3.4828 |
2.8123 |
| C4 |
2.5295 |
1.5352 |
2.9680 |
| 2.5209 |
1.5276 |
3.5318 |
2.1957 |
2.1604 |
3.9415 |
3.4042 |
1.0975 |
1.0951 |
2.7936 |
3.4759 |
2.1640 |
2.1592 |
| C5 |
2.5295 |
2.9680 |
1.5352 |
2.5209 |
|
1.5276 |
3.5318 |
3.9415 |
3.4042 |
2.1957 |
2.1604 |
2.7936 |
3.4759 |
1.0975 |
1.0951 |
2.1640 |
2.1592 |
| C6 |
2.9386 |
2.5336 |
2.5336 |
1.5276 |
1.5276 |
| 4.0970 |
3.4938 |
2.8236 |
3.4938 |
2.8236 |
2.1562 |
2.1715 |
2.1562 |
2.1715 |
1.0954 |
1.0986 |
| O7 |
1.2087 |
2.3952 |
2.3952 |
3.5318 |
3.5318 |
4.0970 |
| 2.5164 |
3.0158 |
2.5164 |
3.0158 |
3.6057 |
4.4286 |
3.6057 |
4.4286 |
5.0547 |
4.5288 |
| H8 |
2.1326 |
1.0924 |
3.4744 |
2.1957 |
3.9415 |
3.4938 |
2.5164 |
| 1.7668 |
4.2500 |
3.8458 |
2.4843 |
2.5493 |
4.1591 |
4.9846 |
4.3311 |
3.8305 |
| H9 |
2.1257 |
1.0995 |
2.8698 |
2.1604 |
3.4042 |
2.8236 |
3.0158 |
1.7668 |
| 3.8458 |
2.7455 |
3.0607 |
2.4631 |
4.0689 |
4.2331 |
3.8134 |
2.6576 |
| H10 |
2.1326 |
3.4744 |
1.0924 |
3.9415 |
2.1957 |
3.4938 |
2.5164 |
4.2500 |
3.8458 |
| 1.7668 |
4.1591 |
4.9846 |
2.4843 |
2.5493 |
4.3311 |
3.8305 |
| H11 |
2.1257 |
2.8698 |
1.0995 |
3.4042 |
2.1604 |
2.8236 |
3.0158 |
3.8458 |
2.7455 |
1.7668 |
| 4.0689 |
4.2331 |
3.0607 |
2.4631 |
3.8134 |
2.6576 |
| H12 |
2.8399 |
2.1597 |
3.3712 |
1.0975 |
2.7936 |
2.1562 |
3.6057 |
2.4843 |
3.0607 |
4.1591 |
4.0689 |
| 1.7541 |
2.6180 |
3.7919 |
2.4767 |
3.0624 |
| H13 |
3.4696 |
2.1647 |
3.9667 |
1.0951 |
3.4759 |
2.1715 |
4.4286 |
2.5493 |
2.4631 |
4.9846 |
4.2331 |
1.7541 |
| 3.7919 |
4.3169 |
2.5042 |
2.4879 |
| H14 |
2.8399 |
3.3712 |
2.1597 |
2.7936 |
1.0975 |
2.1562 |
3.6057 |
4.1591 |
4.0689 |
2.4843 |
3.0607 |
2.6180 |
3.7919 |
| 1.7541 |
2.4767 |
3.0624 |
| H15 |
3.4696 |
3.9667 |
2.1647 |
3.4759 |
1.0951 |
2.1715 |
4.4286 |
4.9846 |
4.2331 |
2.5493 |
2.4631 |
3.7919 |
4.3169 |
1.7541 |
| 2.5042 |
2.4879 |
| H16 |
3.9469 |
3.4828 |
3.4828 |
2.1640 |
2.1640 |
1.0954 |
5.0547 |
4.3311 |
3.8134 |
4.3311 |
3.8134 |
2.4767 |
2.5042 |
2.4767 |
2.5042 |
| 1.7560 |
| H17 |
3.3202 |
2.8123 |
2.8123 |
2.1592 |
2.1592 |
1.0986 |
4.5288 |
3.8305 |
2.6576 |
3.8305 |
2.6576 |
3.0624 |
2.4879 |
3.0624 |
2.4879 |
1.7560 |
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Maximum atom distance is 5.0547Å
between atoms O7 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
C4 |
111.896 |
|
C1 |
C3 |
C5 |
111.896 |
|
C2 |
C1 |
C3 |
114.953 |
|
C2 |
C1 |
O7 |
122.523 |
|
C2 |
C4 |
C6 |
111.624 |
|
C3 |
C1 |
O7 |
122.523 |
|
C3 |
C5 |
C6 |
111.624 |
|
C4 |
C6 |
C5 |
111.197 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
108.473 |
|
C1 |
C2 |
H9 |
107.545 |
|
C1 |
C3 |
H10 |
108.473 |
|
C1 |
C3 |
H11 |
107.545 |
|
C2 |
C4 |
H12 |
109.108 |
|
C2 |
C4 |
H13 |
109.634 |
|
C3 |
C5 |
H14 |
109.108 |
|
C3 |
C5 |
H15 |
109.634 |
|
C4 |
C2 |
H8 |
112.261 |
|
C4 |
C2 |
H9 |
109.039 |
|
C4 |
C6 |
H16 |
110.079 |
|
C4 |
C6 |
H17 |
109.520 |
|
C5 |
C3 |
H10 |
112.261 |
|
C5 |
C3 |
H11 |
109.039 |
|
C5 |
C6 |
H16 |
110.079 |
|
C5 |
C6 |
H17 |
109.520 |
|
C6 |
C4 |
H12 |
109.350 |
|
C6 |
C4 |
H13 |
110.703 |
|
C6 |
C5 |
H14 |
109.350 |
|
C6 |
C5 |
H15 |
110.703 |
|
H8 |
C2 |
H9 |
107.422 |
|
H10 |
C3 |
H11 |
107.422 |
|
H12 |
C4 |
H13 |
106.265 |
|
H14 |
C5 |
H15 |
106.265 |
|
H16 |
C6 |
H17 |
106.324 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.