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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
CBS-Q
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1020 |
|
1.1020 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.8081 |
|
-1.8081 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2590 |
0.3304 |
|
0.3304 |
1.2590 |
0.0000 |
| C4 |
0.0000 |
-1.2590 |
0.3304 |
|
0.3304 |
-1.2590 |
0.0000 |
| C5 |
0.0000 |
1.2564 |
-0.9917 |
|
-0.9917 |
1.2564 |
0.0000 |
| C6 |
0.0000 |
-1.2564 |
-0.9917 |
|
-0.9917 |
-1.2564 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.2980 |
|
2.2980 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1709 |
0.9017 |
|
0.9017 |
2.1709 |
0.0000 |
| H9 |
0.0000 |
-2.1709 |
0.9017 |
|
0.9017 |
-2.1709 |
0.0000 |
| H10 |
0.0000 |
2.1895 |
-1.5317 |
|
-1.5317 |
2.1895 |
0.0000 |
| H11 |
0.0000 |
-2.1895 |
-1.5317 |
|
-1.5317 |
-2.1895 |
0.0000 |
| H12 |
0.8644 |
0.0000 |
-2.4762 |
|
-2.4762 |
0.0000 |
0.8644 |
| H13 |
-0.8644 |
0.0000 |
-2.4762 |
|
-2.4762 |
0.0000 |
-0.8644 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.9101 |
1.4766 |
1.4766 |
2.4417 |
2.4417 |
1.1960 |
2.1801 |
2.1801 |
3.4249 |
3.4249 |
3.6811 |
3.6811 |
| C2 |
2.9101 |
| 2.4817 |
2.4817 |
1.4984 |
1.4984 |
4.1061 |
3.4722 |
3.4722 |
2.2069 |
2.2069 |
1.0924 |
1.0924 |
| C3 |
1.4766 |
2.4817 |
| 2.5181 |
1.3221 |
2.8417 |
2.3359 |
1.0760 |
3.4771 |
2.0816 |
3.9191 |
3.1952 |
3.1952 |
| C4 |
1.4766 |
2.4817 |
2.5181 |
| 2.8417 |
1.3221 |
2.3359 |
3.4771 |
1.0760 |
3.9191 |
2.0816 |
3.1952 |
3.1952 |
| C5 |
2.4417 |
1.4984 |
1.3221 |
2.8417 |
| 2.5128 |
3.5214 |
2.1027 |
3.9155 |
1.0781 |
3.4879 |
2.1283 |
2.1283 |
| C6 |
2.4417 |
1.4984 |
2.8417 |
1.3221 |
2.5128 |
| 3.5214 |
3.9155 |
2.1027 |
3.4879 |
1.0781 |
2.1283 |
2.1283 |
| O7 |
1.1960 |
4.1061 |
2.3359 |
2.3359 |
3.5214 |
3.5214 |
| 2.5811 |
2.5811 |
4.4113 |
4.4113 |
4.8518 |
4.8518 |
| H8 |
2.1801 |
3.4722 |
1.0760 |
3.4771 |
2.1027 |
3.9155 |
2.5811 |
| 4.3417 |
2.4335 |
4.9934 |
4.1073 |
4.1073 |
| H9 |
2.1801 |
3.4722 |
3.4771 |
1.0760 |
3.9155 |
2.1027 |
2.5811 |
4.3417 |
| 4.9934 |
2.4335 |
4.1073 |
4.1073 |
| H10 |
3.4249 |
2.2069 |
2.0816 |
3.9191 |
1.0781 |
3.4879 |
4.4113 |
2.4335 |
4.9934 |
| 4.3789 |
2.5363 |
2.5363 |
| H11 |
3.4249 |
2.2069 |
3.9191 |
2.0816 |
3.4879 |
1.0781 |
4.4113 |
4.9934 |
2.4335 |
4.3789 |
| 2.5363 |
2.5363 |
| H12 |
3.6811 |
1.0924 |
3.1952 |
3.1952 |
2.1283 |
2.1283 |
4.8518 |
4.1073 |
4.1073 |
2.5363 |
2.5363 |
| 1.7287 |
| H13 |
3.6811 |
1.0924 |
3.1952 |
3.1952 |
2.1283 |
2.1283 |
4.8518 |
4.1073 |
4.1073 |
2.5363 |
2.5363 |
1.7287 |
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Maximum atom distance is 4.9934Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
121.386 |
|
C1 |
C4 |
C6 |
121.386 |
|
C2 |
C5 |
C3 |
123.133 |
|
C2 |
C6 |
C4 |
123.133 |
|
C3 |
C1 |
C4 |
116.999 |
|
C3 |
C1 |
O7 |
121.500 |
|
C4 |
C1 |
O7 |
121.500 |
|
C5 |
C2 |
C6 |
113.963 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.430 |
|
C1 |
C4 |
H9 |
116.430 |
|
C2 |
C5 |
H10 |
116.922 |
|
C2 |
C6 |
H11 |
116.922 |
|
C3 |
C5 |
H10 |
119.945 |
|
C4 |
C6 |
H11 |
119.945 |
|
C5 |
C2 |
H12 |
109.465 |
|
C5 |
C2 |
H13 |
109.465 |
|
C5 |
C3 |
H8 |
122.184 |
|
C6 |
C2 |
H12 |
109.465 |
|
C6 |
C2 |
H13 |
109.465 |
|
C6 |
C4 |
H9 |
122.184 |
|
H12 |
C2 |
H13 |
104.600 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.