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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
CID/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 |
1.1064 |
|
1.1064 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.8148 |
|
-1.8148 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2554 |
0.3289 |
|
0.3289 |
1.2554 |
0.0000 |
| C4 |
0.0000 |
-1.2554 |
0.3289 |
|
0.3289 |
-1.2554 |
0.0000 |
| C5 |
0.0000 |
1.2522 |
-0.9998 |
|
-0.9998 |
1.2522 |
0.0000 |
| C6 |
0.0000 |
-1.2522 |
-0.9998 |
|
-0.9998 |
-1.2522 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.3186 |
|
2.3186 |
0.0000 |
0.0000 |
| H8 |
0.0000 |
2.1694 |
0.9025 |
|
0.9025 |
2.1694 |
0.0000 |
| H9 |
0.0000 |
-2.1694 |
0.9025 |
|
0.9025 |
-2.1694 |
0.0000 |
| H10 |
0.0000 |
2.1868 |
-1.5438 |
|
-1.5438 |
2.1868 |
0.0000 |
| H11 |
0.0000 |
-2.1868 |
-1.5438 |
|
-1.5438 |
-2.1868 |
0.0000 |
| H12 |
0.8659 |
0.0000 |
-2.4826 |
|
-2.4826 |
0.0000 |
0.8659 |
| H13 |
-0.8659 |
0.0000 |
-2.4826 |
|
-2.4826 |
0.0000 |
-0.8659 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
H8 |
H9 |
H10 |
H11 |
H12 |
H13 |
| C1 |
| 2.9213 |
1.4766 |
1.4766 |
2.4504 |
2.4504 |
1.2122 |
2.1789 |
2.1789 |
3.4359 |
3.4359 |
3.6920 |
3.6920 |
| C2 |
2.9213 |
| 2.4843 |
2.4843 |
1.4941 |
1.4941 |
4.1335 |
3.4771 |
3.4771 |
2.2035 |
2.2035 |
1.0935 |
1.0935 |
| C3 |
1.4766 |
2.4843 |
| 2.5108 |
1.3288 |
2.8379 |
2.3526 |
1.0790 |
3.4724 |
2.0915 |
3.9186 |
3.1985 |
3.1985 |
| C4 |
1.4766 |
2.4843 |
2.5108 |
| 2.8379 |
1.3288 |
2.3526 |
3.4724 |
1.0790 |
3.9186 |
2.0915 |
3.1985 |
3.1985 |
| C5 |
2.4504 |
1.4941 |
1.3288 |
2.8379 |
| 2.5044 |
3.5469 |
2.1119 |
3.9148 |
1.0814 |
3.4817 |
2.1252 |
2.1252 |
| C6 |
2.4504 |
1.4941 |
2.8379 |
1.3288 |
2.5044 |
| 3.5469 |
3.9148 |
2.1119 |
3.4817 |
1.0814 |
2.1252 |
2.1252 |
| O7 |
1.2122 |
4.1335 |
2.3526 |
2.3526 |
3.5469 |
3.5469 |
| 2.5907 |
2.5907 |
4.4385 |
4.4385 |
4.8787 |
4.8787 |
| H8 |
2.1789 |
3.4771 |
1.0790 |
3.4724 |
2.1119 |
3.9148 |
2.5907 |
| 4.3387 |
2.4463 |
4.9960 |
4.1128 |
4.1128 |
| H9 |
2.1789 |
3.4771 |
3.4724 |
1.0790 |
3.9148 |
2.1119 |
2.5907 |
4.3387 |
| 4.9960 |
2.4463 |
4.1128 |
4.1128 |
| H10 |
3.4359 |
2.2035 |
2.0915 |
3.9186 |
1.0814 |
3.4817 |
4.4385 |
2.4463 |
4.9960 |
| 4.3736 |
2.5325 |
2.5325 |
| H11 |
3.4359 |
2.2035 |
3.9186 |
2.0915 |
3.4817 |
1.0814 |
4.4385 |
4.9960 |
2.4463 |
4.3736 |
| 2.5325 |
2.5325 |
| H12 |
3.6920 |
1.0935 |
3.1985 |
3.1985 |
2.1252 |
2.1252 |
4.8787 |
4.1128 |
4.1128 |
2.5325 |
2.5325 |
| 1.7318 |
| H13 |
3.6920 |
1.0935 |
3.1985 |
3.1985 |
2.1252 |
2.1252 |
4.8787 |
4.1128 |
4.1128 |
2.5325 |
2.5325 |
1.7318 |
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Maximum atom distance is 4.9960Å
between atoms H8 and H11.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C5 |
121.634 |
|
C1 |
C4 |
C6 |
121.634 |
|
C2 |
C5 |
C3 |
123.196 |
|
C2 |
C6 |
C4 |
123.196 |
|
C3 |
C1 |
C4 |
116.457 |
|
C3 |
C1 |
O7 |
121.771 |
|
C4 |
C1 |
O7 |
121.771 |
|
C5 |
C2 |
C6 |
113.883 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H8 |
116.119 |
|
C1 |
C4 |
H9 |
116.119 |
|
C2 |
C5 |
H10 |
116.743 |
|
C2 |
C6 |
H11 |
116.743 |
|
C3 |
C5 |
H10 |
120.061 |
|
C4 |
C6 |
H11 |
120.061 |
|
C5 |
C2 |
H12 |
109.459 |
|
C5 |
C2 |
H13 |
109.459 |
|
C5 |
C3 |
H8 |
122.247 |
|
C6 |
C2 |
H12 |
109.459 |
|
C6 |
C2 |
H13 |
109.459 |
|
C6 |
C4 |
H9 |
122.247 |
|
H12 |
C2 |
H13 |
104.722 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.