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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
CCD/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1153 |
|
1.1153 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.8238 |
|
-1.8238 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2580 |
0.3307 |
|
0.3307 |
1.2580 |
0.0000 |
| C4 |
0.0000 |
-1.2580 |
0.3307 |
|
0.3307 |
-1.2580 |
0.0000 |
| C5 |
0.0000 |
1.2562 |
-1.0053 |
|
-1.0053 |
1.2562 |
0.0000 |
| C6 |
0.0000 |
-1.2562 |
-1.0053 |
|
-1.0053 |
-1.2562 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.3280 |
|
2.3280 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1755 |
0.9068 |
|
0.9068 |
2.1755 |
0.0000 |
| H9 |
0.0000 |
-2.1755 |
0.9068 |
|
0.9068 |
-2.1755 |
0.0000 |
| H10 |
0.0000 |
2.1943 |
-1.5514 |
|
-1.5514 |
2.1943 |
0.0000 |
| H11 |
0.0000 |
-2.1943 |
-1.5514 |
|
-1.5514 |
-2.1943 |
0.0000 |
| H12 |
0.8690 |
0.0000 |
-2.4945 |
|
-2.4945 |
0.0000 |
0.8690 |
| H13 |
-0.8690 |
0.0000 |
-2.4945 |
|
-2.4945 |
0.0000 |
-0.8690 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.9391 |
1.4827 |
1.4827 |
2.4648 |
2.4648 |
1.2127 |
2.1854 |
2.1854 |
3.4535 |
3.4535 |
3.7130 |
3.7130 |
| C2 |
2.9391 |
| 2.4948 |
2.4948 |
1.4993 |
1.4993 |
4.1518 |
3.4912 |
3.4912 |
2.2112 |
2.2112 |
1.0978 |
1.0978 |
| C3 |
1.4827 |
2.4948 |
| 2.5160 |
1.3360 |
2.8471 |
2.3605 |
1.0834 |
3.4815 |
2.1022 |
3.9321 |
3.2124 |
3.2124 |
| C4 |
1.4827 |
2.4948 |
2.5160 |
| 2.8471 |
1.3360 |
2.3605 |
3.4815 |
1.0834 |
3.9321 |
2.1022 |
3.2124 |
3.2124 |
| C5 |
2.4648 |
1.4993 |
1.3360 |
2.8471 |
| 2.5124 |
3.5622 |
2.1216 |
3.9284 |
1.0855 |
3.4935 |
2.1333 |
2.1333 |
| C6 |
2.4648 |
1.4993 |
2.8471 |
1.3360 |
2.5124 |
| 3.5622 |
3.9284 |
2.1216 |
3.4935 |
1.0855 |
2.1333 |
2.1333 |
| O7 |
1.2127 |
4.1518 |
2.3605 |
2.3605 |
3.5622 |
3.5622 |
| 2.5985 |
2.5985 |
4.4571 |
4.4571 |
4.9002 |
4.9002 |
| H8 |
2.1854 |
3.4912 |
1.0834 |
3.4815 |
2.1216 |
3.9284 |
2.5985 |
| 4.3509 |
2.4583 |
5.0138 |
4.1300 |
4.1300 |
| H9 |
2.1854 |
3.4912 |
3.4815 |
1.0834 |
3.9284 |
2.1216 |
2.5985 |
4.3509 |
| 5.0138 |
2.4583 |
4.1300 |
4.1300 |
| H10 |
3.4535 |
2.2112 |
2.1022 |
3.9321 |
1.0855 |
3.4935 |
4.4571 |
2.4583 |
5.0138 |
| 4.3887 |
2.5416 |
2.5416 |
| H11 |
3.4535 |
2.2112 |
3.9321 |
2.1022 |
3.4935 |
1.0855 |
4.4571 |
5.0138 |
2.4583 |
4.3887 |
| 2.5416 |
2.5416 |
| H12 |
3.7130 |
1.0978 |
3.2124 |
3.2124 |
2.1333 |
2.1333 |
4.9002 |
4.1300 |
4.1300 |
2.5416 |
2.5416 |
| 1.7381 |
| H13 |
3.7130 |
1.0978 |
3.2124 |
3.2124 |
2.1333 |
2.1333 |
4.9002 |
4.1300 |
4.1300 |
2.5416 |
2.5416 |
1.7381 |
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Maximum atom distance is 5.0138Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
121.875 |
|
C1 |
C4 |
C6 |
121.875 |
|
C2 |
C5 |
C3 |
123.163 |
|
C2 |
C6 |
C4 |
123.163 |
|
C3 |
C1 |
C4 |
116.094 |
|
C3 |
C1 |
O7 |
121.953 |
|
C4 |
C1 |
O7 |
121.953 |
|
C5 |
C2 |
C6 |
113.830 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
115.919 |
|
C1 |
C4 |
H9 |
115.919 |
|
C2 |
C5 |
H10 |
116.710 |
|
C2 |
C6 |
H11 |
116.710 |
|
C3 |
C5 |
H10 |
120.126 |
|
C4 |
C6 |
H11 |
120.126 |
|
C5 |
C2 |
H12 |
109.483 |
|
C5 |
C2 |
H13 |
109.483 |
|
C5 |
C3 |
H8 |
122.207 |
|
C6 |
C2 |
H12 |
109.483 |
|
C6 |
C2 |
H13 |
109.483 |
|
C6 |
C4 |
H9 |
122.207 |
|
H12 |
C2 |
H13 |
104.679 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.