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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/cc-pVTZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1122 |
|
1.1122 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.8195 |
|
-1.8195 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2567 |
0.3302 |
|
0.3302 |
1.2567 |
0.0000 |
| C4 |
0.0000 |
-1.2567 |
0.3302 |
|
0.3302 |
-1.2567 |
0.0000 |
| C5 |
0.0000 |
1.2541 |
-1.0048 |
|
-1.0048 |
1.2541 |
0.0000 |
| C6 |
0.0000 |
-1.2541 |
-1.0048 |
|
-1.0048 |
-1.2541 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.3256 |
|
2.3256 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1742 |
0.9011 |
|
0.9011 |
2.1742 |
0.0000 |
| H9 |
0.0000 |
-2.1742 |
0.9011 |
|
0.9011 |
-2.1742 |
0.0000 |
| H10 |
0.0000 |
2.1915 |
-1.5469 |
|
-1.5469 |
2.1915 |
0.0000 |
| H11 |
0.0000 |
-2.1915 |
-1.5469 |
|
-1.5469 |
-2.1915 |
0.0000 |
| H12 |
0.8677 |
0.0000 |
-2.4877 |
|
-2.4877 |
0.0000 |
0.8677 |
| H13 |
-0.8677 |
0.0000 |
-2.4877 |
|
-2.4877 |
0.0000 |
-0.8677 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.9318 |
1.4801 |
1.4801 |
2.4606 |
2.4606 |
1.2134 |
2.1844 |
2.1844 |
3.4458 |
3.4458 |
3.7030 |
3.7030 |
| C2 |
2.9318 |
| 2.4902 |
2.4902 |
1.4955 |
1.4955 |
4.1451 |
3.4827 |
3.4827 |
2.2084 |
2.2084 |
1.0951 |
1.0951 |
| C3 |
1.4801 |
2.4902 |
| 2.5134 |
1.3350 |
2.8436 |
2.3581 |
1.0806 |
3.4781 |
2.0970 |
3.9260 |
3.2051 |
3.2051 |
| C4 |
1.4801 |
2.4902 |
2.5134 |
| 2.8436 |
1.3350 |
2.3581 |
3.4781 |
1.0806 |
3.9260 |
2.0970 |
3.2051 |
3.2051 |
| C5 |
2.4606 |
1.4955 |
1.3350 |
2.8436 |
| 2.5081 |
3.5587 |
2.1164 |
3.9224 |
1.0829 |
3.4879 |
2.1271 |
2.1271 |
| C6 |
2.4606 |
1.4955 |
2.8436 |
1.3350 |
2.5081 |
| 3.5587 |
3.9224 |
2.1164 |
3.4879 |
1.0829 |
2.1271 |
2.1271 |
| O7 |
1.2134 |
4.1451 |
2.3581 |
2.3581 |
3.5587 |
3.5587 |
| 2.5993 |
2.5993 |
4.4496 |
4.4496 |
4.8909 |
4.8909 |
| H8 |
2.1844 |
3.4827 |
1.0806 |
3.4781 |
2.1164 |
3.9224 |
2.5993 |
| 4.3483 |
2.4481 |
5.0052 |
4.1187 |
4.1187 |
| H9 |
2.1844 |
3.4827 |
3.4781 |
1.0806 |
3.9224 |
2.1164 |
2.5993 |
4.3483 |
| 5.0052 |
2.4481 |
4.1187 |
4.1187 |
| H10 |
3.4458 |
2.2084 |
2.0970 |
3.9260 |
1.0829 |
3.4879 |
4.4496 |
2.4481 |
5.0052 |
| 4.3829 |
2.5378 |
2.5378 |
| H11 |
3.4458 |
2.2084 |
3.9260 |
2.0970 |
3.4879 |
1.0829 |
4.4496 |
5.0052 |
2.4481 |
4.3829 |
| 2.5378 |
2.5378 |
| H12 |
3.7030 |
1.0951 |
3.2051 |
3.2051 |
2.1271 |
2.1271 |
4.8909 |
4.1187 |
4.1187 |
2.5378 |
2.5378 |
| 1.7354 |
| H13 |
3.7030 |
1.0951 |
3.2051 |
3.2051 |
2.1271 |
2.1271 |
4.8909 |
4.1187 |
4.1187 |
2.5378 |
2.5378 |
1.7354 |
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Maximum atom distance is 5.0052Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
121.778 |
|
C1 |
C4 |
C6 |
121.778 |
|
C2 |
C5 |
C3 |
123.126 |
|
C2 |
C6 |
C4 |
123.126 |
|
C3 |
C1 |
C4 |
116.217 |
|
C3 |
C1 |
O7 |
121.892 |
|
C4 |
C1 |
O7 |
121.892 |
|
C5 |
C2 |
C6 |
113.976 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.216 |
|
C1 |
C4 |
H9 |
116.216 |
|
C2 |
C5 |
H10 |
116.946 |
|
C2 |
C6 |
H11 |
116.946 |
|
C3 |
C5 |
H10 |
119.928 |
|
C4 |
C6 |
H11 |
119.928 |
|
C5 |
C2 |
H12 |
109.415 |
|
C5 |
C2 |
H13 |
109.415 |
|
C5 |
C3 |
H8 |
122.006 |
|
C6 |
C2 |
H12 |
109.415 |
|
C6 |
C2 |
H13 |
109.415 |
|
C6 |
C4 |
H9 |
122.006 |
|
H12 |
C2 |
H13 |
104.804 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.