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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
B3PW91/6-31G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.4042 |
1.0775 |
0.0000 |
|
-0.1894 |
-0.3571 |
1.0775 |
C2 |
0.1552 |
0.4980 |
1.2829 |
|
1.2062 |
-0.4639 |
0.4980 |
C3 |
0.1552 |
0.4980 |
-1.2829 |
|
-1.0608 |
0.7381 |
0.4980 |
C4 |
0.1552 |
-1.0454 |
1.2654 |
|
1.1907 |
-0.4557 |
-1.0454 |
C5 |
0.1552 |
-1.0454 |
-1.2654 |
|
-1.0453 |
0.7299 |
-1.0454 |
C6 |
0.8304 |
-1.5931 |
0.0000 |
|
0.3890 |
0.7337 |
-1.5931 |
O7 |
-1.2586 |
1.9773 |
0.0000 |
|
-0.5896 |
-1.1120 |
1.9773 |
H8 |
-0.4181 |
0.8969 |
2.1251 |
|
1.6816 |
-1.3649 |
0.8969 |
H9 |
1.1930 |
0.8527 |
1.3888 |
|
1.7858 |
0.4034 |
0.8527 |
H10 |
-0.4181 |
0.8969 |
-2.1251 |
|
-2.0734 |
0.6261 |
0.8969 |
H11 |
1.1930 |
0.8527 |
-1.3888 |
|
-0.6681 |
1.7046 |
0.8527 |
H12 |
-0.8825 |
-1.4056 |
1.3087 |
|
0.7428 |
-1.3927 |
-1.4056 |
H13 |
0.6565 |
-1.4218 |
2.1654 |
|
2.2207 |
-0.4344 |
-1.4218 |
H14 |
-0.8825 |
-1.4056 |
-1.3087 |
|
-1.5696 |
-0.1667 |
-1.4056 |
H15 |
0.6565 |
-1.4218 |
-2.1654 |
|
-1.6056 |
1.5945 |
-1.4218 |
H16 |
0.7955 |
-2.6899 |
0.0000 |
|
0.3727 |
0.7028 |
-2.6899 |
H17 |
1.8944 |
-1.3112 |
0.0000 |
|
0.8874 |
1.6736 |
-1.3112 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
H14 |
H15 |
H16 |
H17 |
C1 |
|
1.5149 |
1.5149 |
2.5340 |
2.5340 |
2.9422 |
1.2408 |
2.1328 |
2.1285 |
2.1328 |
2.1285 |
2.8474 |
3.4729 |
2.8474 |
3.4729 |
3.9539 |
3.3150 |
C2 |
1.5149 |
| 2.5659 |
1.5434 |
2.9793 |
2.5445 |
2.4152 |
1.0941 |
1.1019 |
3.4789 |
2.8881 |
2.1682 |
2.1715 |
3.3789 |
3.9785 |
3.4955 |
2.8184 |
C3 |
1.5149 |
2.5659 |
| 2.9793 |
1.5434 |
2.5445 |
2.4152 |
3.4789 |
2.8881 |
1.0941 |
1.1019 |
3.3789 |
3.9785 |
2.1682 |
2.1715 |
3.4955 |
2.8184 |
C4 |
2.5340 |
1.5434 |
2.9793 |
| 2.5309 |
1.5353 |
3.5689 |
2.2000 |
2.1668 |
3.9493 |
3.4241 |
1.0993 |
1.0968 |
2.7987 |
3.4877 |
2.1716 |
2.1672 |
C5 |
2.5340 |
2.9793 |
1.5434 |
2.5309 |
|
1.5353 |
3.5689 |
3.9493 |
3.4241 |
2.2000 |
2.1668 |
2.7987 |
3.4877 |
1.0993 |
1.0968 |
2.1716 |
2.1672 |
C6 |
2.9422 |
2.5445 |
2.5445 |
1.5353 |
1.5353 |
| 4.1366 |
3.5036 |
2.8359 |
3.5036 |
2.8359 |
2.1638 |
2.1791 |
2.1638 |
2.1791 |
1.0974 |
1.1007 |
O7 |
1.2408 |
2.4152 |
2.4152 |
3.5689 |
3.5689 |
4.1366 |
| 2.5278 |
3.0338 |
2.5278 |
3.0338 |
3.6467 |
4.4622 |
3.6467 |
4.4622 |
5.0993 |
4.5558 |
H8 |
2.1328 |
1.0941 |
3.4789 |
2.2000 |
3.9493 |
3.5036 |
2.5278 |
| 1.7720 |
4.2502 |
3.8659 |
2.4867 |
2.5559 |
4.1603 |
4.9940 |
4.3421 |
3.8392 |
H9 |
2.1285 |
1.1019 |
2.8881 |
2.1668 |
3.4241 |
2.8359 |
3.0338 |
1.7720 |
| 3.8659 |
2.7776 |
3.0683 |
2.4626 |
4.0846 |
4.2537 |
3.8258 |
2.6652 |
H10 |
2.1328 |
3.4789 |
1.0941 |
3.9493 |
2.2000 |
3.5036 |
2.5278 |
4.2502 |
3.8659 |
| 1.7720 |
4.1603 |
4.9940 |
2.4867 |
2.5559 |
4.3421 |
3.8392 |
H11 |
2.1285 |
2.8881 |
1.1019 |
3.4241 |
2.1668 |
2.8359 |
3.0338 |
3.8659 |
2.7776 |
1.7720 |
| 4.0846 |
4.2537 |
3.0683 |
2.4626 |
3.8258 |
2.6652 |
H12 |
2.8474 |
2.1682 |
3.3789 |
1.0993 |
2.7987 |
2.1638 |
3.6467 |
2.4867 |
3.0683 |
4.1603 |
4.0846 |
| 1.7615 |
2.6173 |
3.7998 |
2.4855 |
3.0713 |
H13 |
3.4729 |
2.1715 |
3.9785 |
1.0968 |
3.4877 |
2.1791 |
4.4622 |
2.5559 |
2.4626 |
4.9940 |
4.2537 |
1.7615 |
| 3.7998 |
4.3309 |
2.5133 |
2.4967 |
H14 |
2.8474 |
3.3789 |
2.1682 |
2.7987 |
1.0993 |
2.1638 |
3.6467 |
4.1603 |
4.0846 |
2.4867 |
3.0683 |
2.6173 |
3.7998 |
| 1.7615 |
2.4855 |
3.0713 |
H15 |
3.4729 |
3.9785 |
2.1715 |
3.4877 |
1.0968 |
2.1791 |
4.4622 |
4.9940 |
4.2537 |
2.5559 |
2.4626 |
3.7998 |
4.3309 |
1.7615 |
| 2.5133 |
2.4967 |
H16 |
3.9539 |
3.4955 |
3.4955 |
2.1716 |
2.1716 |
1.0974 |
5.0993 |
4.3421 |
3.8258 |
4.3421 |
3.8258 |
2.4855 |
2.5133 |
2.4855 |
2.5133 |
| 1.7631 |
H17 |
3.3150 |
2.8184 |
2.8184 |
2.1672 |
2.1672 |
1.1007 |
4.5558 |
3.8392 |
2.6652 |
3.8392 |
2.6652 |
3.0713 |
2.4967 |
3.0713 |
2.4967 |
1.7631 |
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Maximum atom distance is 5.0993Å
between atoms O7 and H16.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
C4 |
111.899 |
|
C1 |
C3 |
C5 |
111.899 |
C2 |
C1 |
C3 |
115.753 |
|
C2 |
C1 |
O7 |
122.122 |
C2 |
C4 |
C6 |
111.474 |
|
C3 |
C1 |
O7 |
122.122 |
C3 |
C5 |
C6 |
111.474 |
|
C4 |
C6 |
C5 |
111.016 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
108.596 |
|
C1 |
C2 |
H9 |
107.817 |
C1 |
C3 |
H10 |
108.596 |
|
C1 |
C3 |
H11 |
107.817 |
C2 |
C4 |
H12 |
109.103 |
|
C2 |
C4 |
H13 |
109.504 |
C3 |
C5 |
H14 |
109.103 |
|
C3 |
C5 |
H15 |
109.504 |
C4 |
C2 |
H8 |
111.919 |
|
C4 |
C2 |
H9 |
108.847 |
C4 |
C6 |
H16 |
110.035 |
|
C4 |
C6 |
H17 |
109.496 |
C5 |
C3 |
H10 |
111.919 |
|
C5 |
C3 |
H11 |
108.847 |
C5 |
C6 |
H16 |
110.035 |
|
C5 |
C6 |
H17 |
109.496 |
C6 |
C4 |
H12 |
109.307 |
|
C6 |
C4 |
H13 |
110.660 |
C6 |
C5 |
H14 |
109.307 |
|
C6 |
C5 |
H15 |
110.660 |
H8 |
C2 |
H9 |
107.589 |
|
H10 |
C3 |
H11 |
107.589 |
H12 |
C4 |
H13 |
106.663 |
|
H14 |
C5 |
H15 |
106.663 |
H16 |
C6 |
H17 |
106.663 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.