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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 C6H6O (2,5-Cyclohexadienone)
1A1 C2V
1910171554
InChI=1S/C6H6O/c7-6-4-2-1-3-5-6/h2-5H,1H2 INChIKey=WGHKKEJHRMUKDK-UHFFFAOYSA-N
HF/SDD
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1064 |
|
1.1064 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.8300 |
|
-1.8300 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2610 |
0.3309 |
|
0.3309 |
1.2610 |
0.0000 |
| C4 |
0.0000 |
-1.2610 |
0.3309 |
|
0.3309 |
-1.2610 |
0.0000 |
| C5 |
0.0000 |
1.2595 |
-1.0057 |
|
-1.0057 |
1.2595 |
0.0000 |
| C6 |
0.0000 |
-1.2595 |
-1.0057 |
|
-1.0057 |
-1.2595 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.3375 |
|
2.3375 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1682 |
0.9018 |
|
0.9018 |
2.1682 |
0.0000 |
| H9 |
0.0000 |
-2.1682 |
0.9018 |
|
0.9018 |
-2.1682 |
0.0000 |
| H10 |
0.0000 |
2.1894 |
-1.5437 |
|
-1.5437 |
2.1894 |
0.0000 |
| H11 |
0.0000 |
-2.1894 |
-1.5437 |
|
-1.5437 |
-2.1894 |
0.0000 |
| H12 |
0.8653 |
0.0000 |
-2.4888 |
|
-2.4888 |
0.0000 |
0.8653 |
| H13 |
-0.8653 |
0.0000 |
-2.4888 |
|
-2.4888 |
0.0000 |
-0.8653 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.9364 |
1.4803 |
1.4803 |
2.4591 |
2.4591 |
1.2311 |
2.1778 |
2.1778 |
3.4375 |
3.4375 |
3.6978 |
3.6978 |
| C2 |
2.9364 |
| 2.5019 |
2.5019 |
1.5053 |
1.5053 |
4.1675 |
3.4877 |
3.4877 |
2.2081 |
2.2081 |
1.0875 |
1.0875 |
| C3 |
1.4803 |
2.5019 |
| 2.5219 |
1.3366 |
2.8530 |
2.3699 |
1.0719 |
3.4764 |
2.0919 |
3.9267 |
3.2077 |
3.2077 |
| C4 |
1.4803 |
2.5019 |
2.5219 |
| 2.8530 |
1.3366 |
2.3699 |
3.4764 |
1.0719 |
3.9267 |
2.0919 |
3.2077 |
3.2077 |
| C5 |
2.4591 |
1.5053 |
1.3366 |
2.8530 |
| 2.5191 |
3.5726 |
2.1129 |
3.9227 |
1.0743 |
3.4907 |
2.1295 |
2.1295 |
| C6 |
2.4591 |
1.5053 |
2.8530 |
1.3366 |
2.5191 |
| 3.5726 |
3.9227 |
2.1129 |
3.4907 |
1.0743 |
2.1295 |
2.1295 |
| O7 |
1.2311 |
4.1675 |
2.3699 |
2.3699 |
3.5726 |
3.5726 |
| 2.6004 |
2.6004 |
4.4561 |
4.4561 |
4.9032 |
4.9032 |
| H8 |
2.1778 |
3.4877 |
1.0719 |
3.4764 |
2.1129 |
3.9227 |
2.6004 |
| 4.3364 |
2.4456 |
4.9969 |
4.1166 |
4.1166 |
| H9 |
2.1778 |
3.4877 |
3.4764 |
1.0719 |
3.9227 |
2.1129 |
2.6004 |
4.3364 |
| 4.9969 |
2.4456 |
4.1166 |
4.1166 |
| H10 |
3.4375 |
2.2081 |
2.0919 |
3.9267 |
1.0743 |
3.4907 |
4.4561 |
2.4456 |
4.9969 |
| 4.3788 |
2.5368 |
2.5368 |
| H11 |
3.4375 |
2.2081 |
3.9267 |
2.0919 |
3.4907 |
1.0743 |
4.4561 |
4.9969 |
2.4456 |
4.3788 |
| 2.5368 |
2.5368 |
| H12 |
3.6978 |
1.0875 |
3.2077 |
3.2077 |
2.1295 |
2.1295 |
4.9032 |
4.1166 |
4.1166 |
2.5368 |
2.5368 |
| 1.7306 |
| H13 |
3.6978 |
1.0875 |
3.2077 |
3.2077 |
2.1295 |
2.1295 |
4.9032 |
4.1166 |
4.1166 |
2.5368 |
2.5368 |
1.7306 |
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Maximum atom distance is 4.9969Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
121.529 |
|
C1 |
C4 |
C6 |
121.529 |
|
C2 |
C5 |
C3 |
123.266 |
|
C2 |
C6 |
C4 |
123.266 |
|
C3 |
C1 |
C4 |
116.819 |
|
C3 |
C1 |
O7 |
121.591 |
|
C4 |
C1 |
O7 |
121.591 |
|
C5 |
C2 |
C6 |
113.592 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.226 |
|
C1 |
C4 |
H9 |
116.226 |
|
C2 |
C5 |
H10 |
116.743 |
|
C2 |
C6 |
H11 |
116.743 |
|
C3 |
C5 |
H10 |
119.991 |
|
C4 |
C6 |
H11 |
119.991 |
|
C5 |
C2 |
H12 |
109.373 |
|
C5 |
C2 |
H13 |
109.373 |
|
C5 |
C3 |
H8 |
122.245 |
|
C6 |
C2 |
H12 |
109.373 |
|
C6 |
C2 |
H13 |
109.373 |
|
C6 |
C4 |
H9 |
122.245 |
|
H12 |
C2 |
H13 |
105.438 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.