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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
PBEPBE/STO-3G
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1487 |
|
1.1487 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.8700 |
|
-1.8700 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2787 |
0.3213 |
|
0.3213 |
1.2787 |
0.0000 |
| C4 |
0.0000 |
-1.2787 |
0.3213 |
|
0.3213 |
-1.2787 |
0.0000 |
| C5 |
0.0000 |
1.2784 |
-1.0336 |
|
-1.0336 |
1.2784 |
0.0000 |
| C6 |
0.0000 |
-1.2784 |
-1.0336 |
|
-1.0336 |
-1.2784 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.4258 |
|
2.4258 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.2295 |
0.8856 |
|
0.8856 |
2.2295 |
0.0000 |
| H9 |
0.0000 |
-2.2295 |
0.8856 |
|
0.8856 |
-2.2295 |
0.0000 |
| H10 |
0.0000 |
2.2296 |
-1.6005 |
|
-1.6005 |
2.2296 |
0.0000 |
| H11 |
0.0000 |
-2.2296 |
-1.6005 |
|
-1.6005 |
-2.2296 |
0.0000 |
| H12 |
0.8862 |
0.0000 |
-2.5502 |
|
-2.5502 |
0.0000 |
0.8862 |
| H13 |
-0.8862 |
0.0000 |
-2.5502 |
|
-2.5502 |
0.0000 |
-0.8862 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 3.0187 |
1.5230 |
1.5230 |
2.5292 |
2.5292 |
1.2771 |
2.2449 |
2.2449 |
3.5396 |
3.5396 |
3.8036 |
3.8036 |
| C2 |
3.0187 |
| 2.5371 |
2.5371 |
1.5277 |
1.5277 |
4.2958 |
3.5445 |
3.5445 |
2.2458 |
2.2458 |
1.1172 |
1.1172 |
| C3 |
1.5230 |
2.5371 |
| 2.5574 |
1.3549 |
2.8939 |
2.4625 |
1.1056 |
3.5533 |
2.1441 |
4.0001 |
3.2659 |
3.2659 |
| C4 |
1.5230 |
2.5371 |
2.5574 |
| 2.8939 |
1.3549 |
2.4625 |
3.5533 |
1.1056 |
4.0001 |
2.1441 |
3.2659 |
3.2659 |
| C5 |
2.5292 |
1.5277 |
1.3549 |
2.8939 |
| 2.5568 |
3.6881 |
2.1420 |
3.9986 |
1.1073 |
3.5534 |
2.1725 |
2.1725 |
| C6 |
2.5292 |
1.5277 |
2.8939 |
1.3549 |
2.5568 |
| 3.6881 |
3.9986 |
2.1420 |
3.5534 |
1.1073 |
2.1725 |
2.1725 |
| O7 |
1.2771 |
4.2958 |
2.4625 |
2.4625 |
3.6881 |
3.6881 |
| 2.7098 |
2.7098 |
4.6024 |
4.6024 |
5.0544 |
5.0544 |
| H8 |
2.2449 |
3.5445 |
1.1056 |
3.5533 |
2.1420 |
3.9986 |
2.7098 |
| 4.4589 |
2.4860 |
5.1052 |
4.1906 |
4.1906 |
| H9 |
2.2449 |
3.5445 |
3.5533 |
1.1056 |
3.9986 |
2.1420 |
2.7098 |
4.4589 |
| 5.1052 |
2.4860 |
4.1906 |
4.1906 |
| H10 |
3.5396 |
2.2458 |
2.1441 |
4.0001 |
1.1073 |
3.5534 |
4.6024 |
2.4860 |
5.1052 |
| 4.4591 |
2.5804 |
2.5804 |
| H11 |
3.5396 |
2.2458 |
4.0001 |
2.1441 |
3.5534 |
1.1073 |
4.6024 |
5.1052 |
2.4860 |
4.4591 |
| 2.5804 |
2.5804 |
| H12 |
3.8036 |
1.1172 |
3.2659 |
3.2659 |
2.1725 |
2.1725 |
5.0544 |
4.1906 |
4.1906 |
2.5804 |
2.5804 |
| 1.7725 |
| H13 |
3.8036 |
1.1172 |
3.2659 |
3.2659 |
2.1725 |
2.1725 |
5.0544 |
4.1906 |
4.1906 |
2.5804 |
2.5804 |
1.7725 |
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Maximum atom distance is 5.1052Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
122.893 |
|
C1 |
C4 |
C6 |
122.893 |
|
C2 |
C5 |
C3 |
123.207 |
|
C2 |
C6 |
C4 |
123.207 |
|
C3 |
C1 |
C4 |
114.188 |
|
C3 |
C1 |
O7 |
122.906 |
|
C4 |
C1 |
O7 |
122.906 |
|
C5 |
C2 |
C6 |
113.613 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.404 |
|
C1 |
C4 |
H9 |
116.404 |
|
C2 |
C5 |
H10 |
116.015 |
|
C2 |
C6 |
H11 |
116.015 |
|
C3 |
C5 |
H10 |
120.779 |
|
C4 |
C6 |
H11 |
120.779 |
|
C5 |
C2 |
H12 |
109.472 |
|
C5 |
C2 |
H13 |
109.472 |
|
C5 |
C3 |
H8 |
120.703 |
|
C6 |
C2 |
H12 |
109.472 |
|
C6 |
C2 |
H13 |
109.472 |
|
C6 |
C4 |
H9 |
120.703 |
|
H12 |
C2 |
H13 |
104.981 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.