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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/LANL2DZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1065 |
|
1.1065 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.8303 |
|
-1.8303 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2610 |
0.3311 |
|
0.3311 |
1.2610 |
0.0000 |
| C4 |
0.0000 |
-1.2610 |
0.3311 |
|
0.3311 |
-1.2610 |
0.0000 |
| C5 |
0.0000 |
1.2597 |
-1.0059 |
|
-1.0059 |
1.2597 |
0.0000 |
| C6 |
0.0000 |
-1.2597 |
-1.0059 |
|
-1.0059 |
-1.2597 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.3377 |
|
2.3377 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1683 |
0.9019 |
|
0.9019 |
2.1683 |
0.0000 |
| H9 |
0.0000 |
-2.1683 |
0.9019 |
|
0.9019 |
-2.1683 |
0.0000 |
| H10 |
0.0000 |
2.1896 |
-1.5437 |
|
-1.5437 |
2.1896 |
0.0000 |
| H11 |
0.0000 |
-2.1896 |
-1.5437 |
|
-1.5437 |
-2.1896 |
0.0000 |
| H12 |
0.8653 |
0.0000 |
-2.4890 |
|
-2.4890 |
0.0000 |
0.8653 |
| H13 |
-0.8653 |
0.0000 |
-2.4890 |
|
-2.4890 |
0.0000 |
-0.8653 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.9368 |
1.4803 |
1.4803 |
2.4594 |
2.4594 |
1.2313 |
2.1779 |
2.1779 |
3.4377 |
3.4377 |
3.6981 |
3.6981 |
| C2 |
2.9368 |
| 2.5024 |
2.5024 |
1.5055 |
1.5055 |
4.1680 |
3.4880 |
3.4880 |
2.2083 |
2.2083 |
1.0875 |
1.0875 |
| C3 |
1.4803 |
2.5024 |
| 2.5220 |
1.3369 |
2.8533 |
2.3700 |
1.0719 |
3.4765 |
2.0922 |
3.9271 |
3.2081 |
3.2081 |
| C4 |
1.4803 |
2.5024 |
2.5220 |
| 2.8533 |
1.3369 |
2.3700 |
3.4765 |
1.0719 |
3.9271 |
2.0922 |
3.2081 |
3.2081 |
| C5 |
2.4594 |
1.5055 |
1.3369 |
2.8533 |
| 2.5193 |
3.5730 |
2.1131 |
3.9231 |
1.0743 |
3.4910 |
2.1296 |
2.1296 |
| C6 |
2.4594 |
1.5055 |
2.8533 |
1.3369 |
2.5193 |
| 3.5730 |
3.9231 |
2.1131 |
3.4910 |
1.0743 |
2.1296 |
2.1296 |
| O7 |
1.2313 |
4.1680 |
2.3700 |
2.3700 |
3.5730 |
3.5730 |
| 2.6006 |
2.6006 |
4.4564 |
4.4564 |
4.9037 |
4.9037 |
| H8 |
2.1779 |
3.4880 |
1.0719 |
3.4765 |
2.1131 |
3.9231 |
2.6006 |
| 4.3366 |
2.4457 |
4.9972 |
4.1169 |
4.1169 |
| H9 |
2.1779 |
3.4880 |
3.4765 |
1.0719 |
3.9231 |
2.1131 |
2.6006 |
4.3366 |
| 4.9972 |
2.4457 |
4.1169 |
4.1169 |
| H10 |
3.4377 |
2.2083 |
2.0922 |
3.9271 |
1.0743 |
3.4910 |
4.4564 |
2.4457 |
4.9972 |
| 4.3792 |
2.5371 |
2.5371 |
| H11 |
3.4377 |
2.2083 |
3.9271 |
2.0922 |
3.4910 |
1.0743 |
4.4564 |
4.9972 |
2.4457 |
4.3792 |
| 2.5371 |
2.5371 |
| H12 |
3.6981 |
1.0875 |
3.2081 |
3.2081 |
2.1296 |
2.1296 |
4.9037 |
4.1169 |
4.1169 |
2.5371 |
2.5371 |
| 1.7306 |
| H13 |
3.6981 |
1.0875 |
3.2081 |
3.2081 |
2.1296 |
2.1296 |
4.9037 |
4.1169 |
4.1169 |
2.5371 |
2.5371 |
1.7306 |
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Maximum atom distance is 4.9972Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
121.528 |
|
C1 |
C4 |
C6 |
121.528 |
|
C2 |
C5 |
C3 |
123.263 |
|
C2 |
C6 |
C4 |
123.263 |
|
C3 |
C1 |
C4 |
116.828 |
|
C3 |
C1 |
O7 |
121.586 |
|
C4 |
C1 |
O7 |
121.586 |
|
C5 |
C2 |
C6 |
113.590 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.238 |
|
C1 |
C4 |
H9 |
116.238 |
|
C2 |
C5 |
H10 |
116.752 |
|
C2 |
C6 |
H11 |
116.752 |
|
C3 |
C5 |
H10 |
119.986 |
|
C4 |
C6 |
H11 |
119.986 |
|
C5 |
C2 |
H12 |
109.373 |
|
C5 |
C2 |
H13 |
109.373 |
|
C5 |
C3 |
H8 |
122.234 |
|
C6 |
C2 |
H12 |
109.373 |
|
C6 |
C2 |
H13 |
109.373 |
|
C6 |
C4 |
H9 |
122.234 |
|
H12 |
C2 |
H13 |
105.439 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.