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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
HSEh1PBE/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1083 |
|
1.1083 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.8164 |
|
-1.8164 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2532 |
0.3317 |
|
0.3317 |
1.2532 |
0.0000 |
| C4 |
0.0000 |
-1.2532 |
0.3317 |
|
0.3317 |
-1.2532 |
0.0000 |
| C5 |
0.0000 |
1.2527 |
-1.0098 |
|
-1.0098 |
1.2527 |
0.0000 |
| C6 |
0.0000 |
-1.2527 |
-1.0098 |
|
-1.0098 |
-1.2527 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.3345 |
|
2.3345 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1742 |
0.9075 |
|
0.9075 |
2.1742 |
0.0000 |
| H9 |
0.0000 |
-2.1742 |
0.9075 |
|
0.9075 |
-2.1742 |
0.0000 |
| H10 |
0.0000 |
2.1938 |
-1.5567 |
|
-1.5567 |
2.1938 |
0.0000 |
| H11 |
0.0000 |
-2.1938 |
-1.5567 |
|
-1.5567 |
-2.1938 |
0.0000 |
| H12 |
0.8673 |
0.0000 |
-2.4960 |
|
-2.4960 |
0.0000 |
0.8673 |
| H13 |
-0.8673 |
0.0000 |
-2.4960 |
|
-2.4960 |
0.0000 |
-0.8673 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.9247 |
1.4743 |
1.4743 |
2.4608 |
2.4608 |
1.2262 |
2.1834 |
2.1834 |
3.4518 |
3.4518 |
3.7072 |
3.7072 |
| C2 |
2.9247 |
| 2.4869 |
2.4869 |
1.4900 |
1.4900 |
4.1509 |
3.4852 |
3.4852 |
2.2091 |
2.2091 |
1.1018 |
1.1018 |
| C3 |
1.4743 |
2.4869 |
| 2.5064 |
1.3415 |
2.8424 |
2.3626 |
1.0862 |
3.4754 |
2.1096 |
3.9303 |
3.2123 |
3.2123 |
| C4 |
1.4743 |
2.4869 |
2.5064 |
| 2.8424 |
1.3415 |
2.3626 |
3.4754 |
1.0862 |
3.9303 |
2.1096 |
3.2123 |
3.2123 |
| C5 |
2.4608 |
1.4900 |
1.3415 |
2.8424 |
| 2.5055 |
3.5712 |
2.1273 |
3.9268 |
1.0884 |
3.4896 |
2.1285 |
2.1285 |
| C6 |
2.4608 |
1.4900 |
2.8424 |
1.3415 |
2.5055 |
| 3.5712 |
3.9268 |
2.1273 |
3.4896 |
1.0884 |
2.1285 |
2.1285 |
| O7 |
1.2262 |
4.1509 |
2.3626 |
2.3626 |
3.5712 |
3.5712 |
| 2.6006 |
2.6006 |
4.4670 |
4.4670 |
4.9078 |
4.9078 |
| H8 |
2.1834 |
3.4852 |
1.0862 |
3.4754 |
2.1273 |
3.9268 |
2.6006 |
| 4.3484 |
2.4643 |
5.0151 |
4.1308 |
4.1308 |
| H9 |
2.1834 |
3.4852 |
3.4754 |
1.0862 |
3.9268 |
2.1273 |
2.6006 |
4.3484 |
| 5.0151 |
2.4643 |
4.1308 |
4.1308 |
| H10 |
3.4518 |
2.2091 |
2.1096 |
3.9303 |
1.0884 |
3.4896 |
4.4670 |
2.4643 |
5.0151 |
| 4.3875 |
2.5391 |
2.5391 |
| H11 |
3.4518 |
2.2091 |
3.9303 |
2.1096 |
3.4896 |
1.0884 |
4.4670 |
5.0151 |
2.4643 |
4.3875 |
| 2.5391 |
2.5391 |
| H12 |
3.7072 |
1.1018 |
3.2123 |
3.2123 |
2.1285 |
2.1285 |
4.9078 |
4.1308 |
4.1308 |
2.5391 |
2.5391 |
| 1.7345 |
| H13 |
3.7072 |
1.1018 |
3.2123 |
3.2123 |
2.1285 |
2.1285 |
4.9078 |
4.1308 |
4.1308 |
2.5391 |
2.5391 |
1.7345 |
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Maximum atom distance is 5.0151Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
121.767 |
|
C1 |
C4 |
C6 |
121.767 |
|
C2 |
C5 |
C3 |
122.797 |
|
C2 |
C6 |
C4 |
122.797 |
|
C3 |
C1 |
C4 |
116.426 |
|
C3 |
C1 |
O7 |
121.787 |
|
C4 |
C1 |
O7 |
121.787 |
|
C5 |
C2 |
C6 |
114.447 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.196 |
|
C1 |
C4 |
H9 |
116.196 |
|
C2 |
C5 |
H10 |
117.060 |
|
C2 |
C6 |
H11 |
117.060 |
|
C3 |
C5 |
H10 |
120.143 |
|
C4 |
C6 |
H11 |
120.143 |
|
C5 |
C2 |
H12 |
109.507 |
|
C5 |
C2 |
H13 |
109.507 |
|
C5 |
C3 |
H8 |
122.037 |
|
C6 |
C2 |
H12 |
109.507 |
|
C6 |
C2 |
H13 |
109.507 |
|
C6 |
C4 |
H9 |
122.037 |
|
H12 |
C2 |
H13 |
103.832 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.