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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
PM6
Point group is C2v
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
0.0000 |
0.0000 |
1.1196 |
| C2 |
0.0000 |
0.0000 |
-1.8210 |
| C3 |
0.0000 |
1.2603 |
0.3298 |
| C4 |
0.0000 |
-1.2603 |
0.3298 |
| C5 |
0.0000 |
1.2587 |
-1.0077 |
| C6 |
0.0000 |
-1.2587 |
-1.0077 |
| O7 |
0.0000 |
0.0000 |
2.3336 |
| H8 |
0.0000 |
2.1749 |
0.9235 |
| H9 |
0.0000 |
-2.1749 |
0.9235 |
| H10 |
0.0000 |
2.1852 |
-1.5855 |
| H11 |
0.0000 |
-2.1852 |
-1.5855 |
| H12 |
0.8855 |
0.0000 |
-2.5003 |
| H13 |
-0.8855 |
0.0000 |
-2.5003 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.9406 |
1.4874 |
1.4874 |
2.4718 |
2.4718 |
1.2140 |
2.1837 |
2.1837 |
3.4775 |
3.4775 |
3.7266 |
3.7266 |
| C2 |
2.9406 |
| 2.4928 |
2.4928 |
1.4986 |
1.4986 |
4.1545 |
3.5018 |
3.5018 |
2.1979 |
2.1979 |
1.1160 |
1.1160 |
| C3 |
1.4874 |
2.4928 |
| 2.5207 |
1.3375 |
2.8521 |
2.3672 |
1.0904 |
3.4862 |
2.1269 |
3.9421 |
3.2221 |
3.2221 |
| C4 |
1.4874 |
2.4928 |
2.5207 |
| 2.8521 |
1.3375 |
2.3672 |
3.4862 |
1.0904 |
3.9421 |
2.1269 |
3.2221 |
3.2221 |
| C5 |
2.4718 |
1.4986 |
1.3375 |
2.8521 |
| 2.5173 |
3.5705 |
2.1376 |
3.9394 |
1.0919 |
3.4920 |
2.1438 |
2.1438 |
| C6 |
2.4718 |
1.4986 |
2.8521 |
1.3375 |
2.5173 |
| 3.5705 |
3.9394 |
2.1376 |
3.4920 |
1.0919 |
2.1438 |
2.1438 |
| O7 |
1.2140 |
4.1545 |
2.3672 |
2.3672 |
3.5705 |
3.5705 |
| 2.5920 |
2.5920 |
4.4871 |
4.4871 |
4.9143 |
4.9143 |
| H8 |
2.1837 |
3.5018 |
1.0904 |
3.4862 |
2.1376 |
3.9394 |
2.5920 |
| 4.3498 |
2.5090 |
5.0305 |
4.1517 |
4.1517 |
| H9 |
2.1837 |
3.5018 |
3.4862 |
1.0904 |
3.9394 |
2.1376 |
2.5920 |
4.3498 |
| 5.0305 |
2.5090 |
4.1517 |
4.1517 |
| H10 |
3.4775 |
2.1979 |
2.1269 |
3.9421 |
1.0919 |
3.4920 |
4.4871 |
2.5090 |
5.0305 |
| 4.3704 |
2.5291 |
2.5291 |
| H11 |
3.4775 |
2.1979 |
3.9421 |
2.1269 |
3.4920 |
1.0919 |
4.4871 |
5.0305 |
2.5090 |
4.3704 |
| 2.5291 |
2.5291 |
| H12 |
3.7266 |
1.1160 |
3.2221 |
3.2221 |
2.1438 |
2.1438 |
4.9143 |
4.1517 |
4.1517 |
2.5291 |
2.5291 |
| 1.7710 |
| H13 |
3.7266 |
1.1160 |
3.2221 |
3.2221 |
2.1438 |
2.1438 |
4.9143 |
4.1517 |
4.1517 |
2.5291 |
2.5291 |
1.7710 |
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Maximum atom distance is 5.0305Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
122.003 |
|
C1 |
C4 |
C6 |
122.003 |
|
C2 |
C5 |
C3 |
122.939 |
|
C2 |
C6 |
C4 |
122.939 |
|
C3 |
C1 |
C4 |
115.850 |
|
C3 |
C1 |
O7 |
122.075 |
|
C4 |
C1 |
O7 |
122.075 |
|
C5 |
C2 |
C6 |
114.265 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
114.932 |
|
C1 |
C4 |
H9 |
114.932 |
|
C2 |
C5 |
H10 |
115.185 |
|
C2 |
C6 |
H11 |
115.185 |
|
C3 |
C5 |
H10 |
121.875 |
|
C4 |
C6 |
H11 |
121.875 |
|
C5 |
C2 |
H12 |
109.289 |
|
C5 |
C2 |
H13 |
109.289 |
|
C5 |
C3 |
H8 |
123.065 |
|
C6 |
C2 |
H12 |
109.289 |
|
C6 |
C2 |
H13 |
109.289 |
|
C6 |
C4 |
H9 |
123.065 |
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H12 |
C2 |
H13 |
105.013 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.