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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
wB97X-D/aug-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 |
1.1128 |
|
1.1128 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.8145 |
|
-1.8145 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2541 |
0.3269 |
|
0.3269 |
1.2541 |
0.0000 |
| C4 |
0.0000 |
-1.2541 |
0.3269 |
|
0.3269 |
-1.2541 |
0.0000 |
| C5 |
0.0000 |
1.2512 |
-1.0031 |
|
-1.0031 |
1.2512 |
0.0000 |
| C6 |
0.0000 |
-1.2512 |
-1.0031 |
|
-1.0031 |
-1.2512 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.3243 |
|
2.3243 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1724 |
0.8988 |
|
0.8988 |
2.1724 |
0.0000 |
| H9 |
0.0000 |
-2.1724 |
0.8988 |
|
0.8988 |
-2.1724 |
0.0000 |
| H10 |
0.0000 |
2.1866 |
-1.5508 |
|
-1.5508 |
2.1866 |
0.0000 |
| H11 |
0.0000 |
-2.1866 |
-1.5508 |
|
-1.5508 |
-2.1866 |
0.0000 |
| H12 |
0.8675 |
0.0000 |
-2.4827 |
|
-2.4827 |
0.0000 |
0.8675 |
| H13 |
-0.8675 |
0.0000 |
-2.4827 |
|
-2.4827 |
0.0000 |
-0.8675 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.9272 |
1.4800 |
1.4800 |
2.4581 |
2.4581 |
1.2115 |
2.1829 |
2.1829 |
3.4462 |
3.4462 |
3.6986 |
3.6986 |
| C2 |
2.9272 |
| 2.4815 |
2.4815 |
1.4912 |
1.4912 |
4.1388 |
3.4758 |
3.4758 |
2.2024 |
2.2024 |
1.0950 |
1.0950 |
| C3 |
1.4800 |
2.4815 |
| 2.5082 |
1.3300 |
2.8364 |
2.3585 |
1.0819 |
3.4739 |
2.0965 |
3.9197 |
3.1967 |
3.1967 |
| C4 |
1.4800 |
2.4815 |
2.5082 |
| 2.8364 |
1.3300 |
2.3585 |
3.4739 |
1.0819 |
3.9197 |
2.0965 |
3.1967 |
3.1967 |
| C5 |
2.4581 |
1.4912 |
1.3300 |
2.8364 |
| 2.5024 |
3.5549 |
2.1133 |
3.9164 |
1.0840 |
3.4812 |
2.1230 |
2.1230 |
| C6 |
2.4581 |
1.4912 |
2.8364 |
1.3300 |
2.5024 |
| 3.5549 |
3.9164 |
2.1133 |
3.4812 |
1.0840 |
2.1230 |
2.1230 |
| O7 |
1.2115 |
4.1388 |
2.3585 |
2.3585 |
3.5549 |
3.5549 |
| 2.5984 |
2.5984 |
4.4495 |
4.4495 |
4.8847 |
4.8847 |
| H8 |
2.1829 |
3.4758 |
1.0819 |
3.4739 |
2.1133 |
3.9164 |
2.5984 |
| 4.3448 |
2.4497 |
5.0002 |
4.1117 |
4.1117 |
| H9 |
2.1829 |
3.4758 |
3.4739 |
1.0819 |
3.9164 |
2.1133 |
2.5984 |
4.3448 |
| 5.0002 |
2.4497 |
4.1117 |
4.1117 |
| H10 |
3.4462 |
2.2024 |
2.0965 |
3.9197 |
1.0840 |
3.4812 |
4.4495 |
2.4497 |
5.0002 |
| 4.3732 |
2.5302 |
2.5302 |
| H11 |
3.4462 |
2.2024 |
3.9197 |
2.0965 |
3.4812 |
1.0840 |
4.4495 |
5.0002 |
2.4497 |
4.3732 |
| 2.5302 |
2.5302 |
| H12 |
3.6986 |
1.0950 |
3.1967 |
3.1967 |
2.1230 |
2.1230 |
4.8847 |
4.1117 |
4.1117 |
2.5302 |
2.5302 |
| 1.7349 |
| H13 |
3.6986 |
1.0950 |
3.1967 |
3.1967 |
2.1230 |
2.1230 |
4.8847 |
4.1117 |
4.1117 |
2.5302 |
2.5302 |
1.7349 |
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Maximum atom distance is 5.0002Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
121.950 |
|
C1 |
C4 |
C6 |
121.950 |
|
C2 |
C5 |
C3 |
123.087 |
|
C2 |
C6 |
C4 |
123.087 |
|
C3 |
C1 |
C4 |
115.851 |
|
C3 |
C1 |
O7 |
122.074 |
|
C4 |
C1 |
O7 |
122.074 |
|
C5 |
C2 |
C6 |
114.075 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.011 |
|
C1 |
C4 |
H9 |
116.011 |
|
C2 |
C5 |
H10 |
116.686 |
|
C2 |
C6 |
H11 |
116.686 |
|
C3 |
C5 |
H10 |
120.227 |
|
C4 |
C6 |
H11 |
120.227 |
|
C5 |
C2 |
H12 |
109.392 |
|
C5 |
C2 |
H13 |
109.392 |
|
C5 |
C3 |
H8 |
122.040 |
|
C6 |
C2 |
H12 |
109.392 |
|
C6 |
C2 |
H13 |
109.392 |
|
C6 |
C4 |
H9 |
122.040 |
|
H12 |
C2 |
H13 |
104.784 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.