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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
MP3/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.1108 |
|
1.1108 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.8251 |
|
-1.8251 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2606 |
0.3329 |
|
0.3329 |
1.2606 |
0.0000 |
| C4 |
0.0000 |
-1.2606 |
0.3329 |
|
0.3329 |
-1.2606 |
0.0000 |
| C5 |
0.0000 |
1.2581 |
-1.0078 |
|
-1.0078 |
1.2581 |
0.0000 |
| C6 |
0.0000 |
-1.2581 |
-1.0078 |
|
-1.0078 |
-1.2581 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.3336 |
|
2.3336 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1798 |
0.9114 |
|
0.9114 |
2.1798 |
0.0000 |
| H9 |
0.0000 |
-2.1798 |
0.9114 |
|
0.9114 |
-2.1798 |
0.0000 |
| H10 |
0.0000 |
2.1988 |
-1.5551 |
|
-1.5551 |
2.1988 |
0.0000 |
| H11 |
0.0000 |
-2.1988 |
-1.5551 |
|
-1.5551 |
-2.1988 |
0.0000 |
| H12 |
0.8706 |
0.0000 |
-2.4984 |
|
-2.4984 |
0.0000 |
0.8706 |
| H13 |
-0.8706 |
0.0000 |
-2.4984 |
|
-2.4984 |
0.0000 |
-0.8706 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.9359 |
1.4813 |
1.4813 |
2.4641 |
2.4641 |
1.2229 |
2.1889 |
2.1889 |
3.4556 |
3.4556 |
3.7127 |
3.7127 |
| C2 |
2.9359 |
| 2.4992 |
2.4992 |
1.5003 |
1.5003 |
4.1587 |
3.4986 |
3.4986 |
2.2153 |
2.2153 |
1.1006 |
1.1006 |
| C3 |
1.4813 |
2.4992 |
| 2.5213 |
1.3408 |
2.8534 |
2.3648 |
1.0861 |
3.4888 |
2.1082 |
3.9411 |
3.2193 |
3.2193 |
| C4 |
1.4813 |
2.4992 |
2.5213 |
| 2.8534 |
1.3408 |
2.3648 |
3.4888 |
1.0861 |
3.9411 |
2.1082 |
3.2193 |
3.2193 |
| C5 |
2.4641 |
1.5003 |
1.3408 |
2.8534 |
| 2.5163 |
3.5705 |
2.1291 |
3.9374 |
1.0882 |
3.5000 |
2.1360 |
2.1360 |
| C6 |
2.4641 |
1.5003 |
2.8534 |
1.3408 |
2.5163 |
| 3.5705 |
3.9374 |
2.1291 |
3.5000 |
1.0882 |
2.1360 |
2.1360 |
| O7 |
1.2229 |
4.1587 |
2.3648 |
2.3648 |
3.5705 |
3.5705 |
| 2.6028 |
2.6028 |
4.4673 |
4.4673 |
4.9099 |
4.9099 |
| H8 |
2.1889 |
3.4986 |
1.0861 |
3.4888 |
2.1291 |
3.9374 |
2.6028 |
| 4.3597 |
2.4665 |
5.0255 |
4.1396 |
4.1396 |
| H9 |
2.1889 |
3.4986 |
3.4888 |
1.0861 |
3.9374 |
2.1291 |
2.6028 |
4.3597 |
| 5.0255 |
2.4665 |
4.1396 |
4.1396 |
| H10 |
3.4556 |
2.2153 |
2.1082 |
3.9411 |
1.0882 |
3.5000 |
4.4673 |
2.4665 |
5.0255 |
| 4.3976 |
2.5461 |
2.5461 |
| H11 |
3.4556 |
2.2153 |
3.9411 |
2.1082 |
3.5000 |
1.0882 |
4.4673 |
5.0255 |
2.4665 |
4.3976 |
| 2.5461 |
2.5461 |
| H12 |
3.7127 |
1.1006 |
3.2193 |
3.2193 |
2.1360 |
2.1360 |
4.9099 |
4.1396 |
4.1396 |
2.5461 |
2.5461 |
| 1.7412 |
| H13 |
3.7127 |
1.1006 |
3.2193 |
3.2193 |
2.1360 |
2.1360 |
4.9099 |
4.1396 |
4.1396 |
2.5461 |
2.5461 |
1.7412 |
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Maximum atom distance is 5.0255Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
121.569 |
|
C1 |
C4 |
C6 |
121.569 |
|
C2 |
C5 |
C3 |
123.113 |
|
C2 |
C6 |
C4 |
123.113 |
|
C3 |
C1 |
C4 |
116.648 |
|
C3 |
C1 |
O7 |
121.676 |
|
C4 |
C1 |
O7 |
121.676 |
|
C5 |
C2 |
C6 |
113.988 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.142 |
|
C1 |
C4 |
H9 |
116.142 |
|
C2 |
C5 |
H10 |
116.805 |
|
C2 |
C6 |
H11 |
116.805 |
|
C3 |
C5 |
H10 |
120.082 |
|
C4 |
C6 |
H11 |
120.082 |
|
C5 |
C2 |
H12 |
109.466 |
|
C5 |
C2 |
H13 |
109.466 |
|
C5 |
C3 |
H8 |
122.289 |
|
C6 |
C2 |
H12 |
109.466 |
|
C6 |
C2 |
H13 |
109.466 |
|
C6 |
C4 |
H9 |
122.289 |
|
H12 |
C2 |
H13 |
104.564 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.