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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
PBE1PBE/6-311G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1109 |
|
1.1109 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.8129 |
|
-1.8129 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2504 |
0.3294 |
|
0.3294 |
1.2504 |
0.0000 |
| C4 |
0.0000 |
-1.2504 |
0.3294 |
|
0.3294 |
-1.2504 |
0.0000 |
| C5 |
0.0000 |
1.2507 |
-1.0068 |
|
-1.0068 |
1.2507 |
0.0000 |
| C6 |
0.0000 |
-1.2507 |
-1.0068 |
|
-1.0068 |
-1.2507 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.3282 |
|
2.3282 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1713 |
0.9047 |
|
0.9047 |
2.1713 |
0.0000 |
| H9 |
0.0000 |
-2.1713 |
0.9047 |
|
0.9047 |
-2.1713 |
0.0000 |
| H10 |
0.0000 |
2.1912 |
-1.5538 |
|
-1.5538 |
2.1912 |
0.0000 |
| H11 |
0.0000 |
-2.1912 |
-1.5538 |
|
-1.5538 |
-2.1912 |
0.0000 |
| H12 |
0.8654 |
0.0000 |
-2.4935 |
|
-2.4935 |
0.0000 |
0.8654 |
| H13 |
-0.8654 |
0.0000 |
-2.4935 |
|
-2.4935 |
0.0000 |
-0.8654 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.9238 |
1.4745 |
1.4745 |
2.4595 |
2.4595 |
1.2173 |
2.1811 |
2.1811 |
3.4499 |
3.4499 |
3.7068 |
3.7068 |
| C2 |
2.9238 |
| 2.4805 |
2.4805 |
1.4879 |
1.4879 |
4.1411 |
3.4784 |
3.4784 |
2.2065 |
2.2065 |
1.1010 |
1.1010 |
| C3 |
1.4745 |
2.4805 |
| 2.5007 |
1.3363 |
2.8357 |
2.3577 |
1.0858 |
3.4697 |
2.1052 |
3.9231 |
3.2064 |
3.2064 |
| C4 |
1.4745 |
2.4805 |
2.5007 |
| 2.8357 |
1.3363 |
2.3577 |
3.4697 |
1.0858 |
3.9231 |
2.1052 |
3.2064 |
3.2064 |
| C5 |
2.4595 |
1.4879 |
1.3363 |
2.8357 |
| 2.5014 |
3.5619 |
2.1216 |
3.9197 |
1.0880 |
3.4851 |
2.1268 |
2.1268 |
| C6 |
2.4595 |
1.4879 |
2.8357 |
1.3363 |
2.5014 |
| 3.5619 |
3.9197 |
2.1216 |
3.4851 |
1.0880 |
2.1268 |
2.1268 |
| O7 |
1.2173 |
4.1411 |
2.3577 |
2.3577 |
3.5619 |
3.5619 |
| 2.5964 |
2.5964 |
4.4577 |
4.4577 |
4.8988 |
4.8988 |
| H8 |
2.1811 |
3.4784 |
1.0858 |
3.4697 |
2.1216 |
3.9197 |
2.5964 |
| 4.3426 |
2.4585 |
5.0075 |
4.1244 |
4.1244 |
| H9 |
2.1811 |
3.4784 |
3.4697 |
1.0858 |
3.9197 |
2.1216 |
2.5964 |
4.3426 |
| 5.0075 |
2.4585 |
4.1244 |
4.1244 |
| H10 |
3.4499 |
2.2065 |
2.1052 |
3.9231 |
1.0880 |
3.4851 |
4.4577 |
2.4585 |
5.0075 |
| 4.3824 |
2.5364 |
2.5364 |
| H11 |
3.4499 |
2.2065 |
3.9231 |
2.1052 |
3.4851 |
1.0880 |
4.4577 |
5.0075 |
2.4585 |
4.3824 |
| 2.5364 |
2.5364 |
| H12 |
3.7068 |
1.1010 |
3.2064 |
3.2064 |
2.1268 |
2.1268 |
4.8988 |
4.1244 |
4.1244 |
2.5364 |
2.5364 |
| 1.7308 |
| H13 |
3.7068 |
1.1010 |
3.2064 |
3.2064 |
2.1268 |
2.1268 |
4.8988 |
4.1244 |
4.1244 |
2.5364 |
2.5364 |
1.7308 |
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Maximum atom distance is 5.0075Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
122.022 |
|
C1 |
C4 |
C6 |
122.022 |
|
C2 |
C5 |
C3 |
122.784 |
|
C2 |
C6 |
C4 |
122.784 |
|
C3 |
C1 |
C4 |
115.989 |
|
C3 |
C1 |
O7 |
122.006 |
|
C4 |
C1 |
O7 |
122.006 |
|
C5 |
C2 |
C6 |
114.401 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.006 |
|
C1 |
C4 |
H9 |
116.006 |
|
C2 |
C5 |
H10 |
117.020 |
|
C2 |
C6 |
H11 |
117.020 |
|
C3 |
C5 |
H10 |
120.196 |
|
C4 |
C6 |
H11 |
120.196 |
|
C5 |
C2 |
H12 |
109.565 |
|
C5 |
C2 |
H13 |
109.565 |
|
C5 |
C3 |
H8 |
121.972 |
|
C6 |
C2 |
H12 |
109.565 |
|
C6 |
C2 |
H13 |
109.565 |
|
C6 |
C4 |
H9 |
121.972 |
|
H12 |
C2 |
H13 |
103.630 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.