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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 C6H4O2 (parabenzoquinone)
1Ag D2H
1910171554
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H INChIKey=AZQWKYJCGOJGHM-UHFFFAOYSA-N
PBEPBE/cc-pVDZ
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4535 |
|
1.4535 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.4535 |
|
-1.4535 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2697 |
0.6777 |
|
0.6777 |
1.2697 |
0.0000 |
| C4 |
0.0000 |
-1.2697 |
0.6777 |
|
0.6777 |
-1.2697 |
0.0000 |
| C5 |
0.0000 |
-1.2697 |
-0.6777 |
|
-0.6777 |
-1.2697 |
0.0000 |
| C6 |
0.0000 |
1.2697 |
-0.6777 |
|
-0.6777 |
1.2697 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.6898 |
|
2.6898 |
0.0000 |
0.0000 |
| O8 |
0.0000 |
0.0000 |
-2.6898 |
|
-2.6898 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1945 |
1.2747 |
|
1.2747 |
2.1945 |
0.0000 |
| H10 |
0.0000 |
-2.1945 |
1.2747 |
|
1.2747 |
-2.1945 |
0.0000 |
| H11 |
0.0000 |
-2.1945 |
-1.2747 |
|
-1.2747 |
-2.1945 |
0.0000 |
| H12 |
0.0000 |
2.1945 |
-1.2747 |
|
-1.2747 |
2.1945 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
O8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.9071 |
1.4880 |
1.4880 |
2.4808 |
2.4808 |
1.2362 |
4.1433 |
2.2018 |
2.2018 |
3.5013 |
3.5013 |
| C2 |
2.9071 |
| 2.4808 |
2.4808 |
1.4880 |
1.4880 |
4.1433 |
1.2362 |
3.5013 |
3.5013 |
2.2018 |
2.2018 |
| C3 |
1.4880 |
2.4808 |
| 2.5394 |
2.8784 |
1.3553 |
2.3792 |
3.5988 |
1.1008 |
3.5153 |
3.9765 |
2.1603 |
| C4 |
1.4880 |
2.4808 |
2.5394 |
|
1.3553 |
2.8784 |
2.3792 |
3.5988 |
3.5153 |
1.1008 |
2.1603 |
3.9765 |
| C5 |
2.4808 |
1.4880 |
2.8784 |
1.3553 |
| 2.5394 |
3.5988 |
2.3792 |
3.9765 |
2.1603 |
1.1008 |
3.5153 |
| C6 |
2.4808 |
1.4880 |
1.3553 |
2.8784 |
2.5394 |
| 3.5988 |
2.3792 |
2.1603 |
3.9765 |
3.5153 |
1.1008 |
| O7 |
1.2362 |
4.1433 |
2.3792 |
2.3792 |
3.5988 |
3.5988 |
| 5.3795 |
2.6112 |
2.6112 |
4.5313 |
4.5313 |
| O8 |
4.1433 |
1.2362 |
3.5988 |
3.5988 |
2.3792 |
2.3792 |
5.3795 |
| 4.5313 |
4.5313 |
2.6112 |
2.6112 |
| H9 |
2.2018 |
3.5013 |
1.1008 |
3.5153 |
3.9765 |
2.1603 |
2.6112 |
4.5313 |
| 4.3890 |
5.0757 |
2.5494 |
| H10 |
2.2018 |
3.5013 |
3.5153 |
1.1008 |
2.1603 |
3.9765 |
2.6112 |
4.5313 |
4.3890 |
| 2.5494 |
5.0757 |
| H11 |
3.5013 |
2.2018 |
3.9765 |
2.1603 |
1.1008 |
3.5153 |
4.5313 |
2.6112 |
5.0757 |
2.5494 |
| 4.3890 |
| H12 |
3.5013 |
2.2018 |
2.1603 |
3.9765 |
3.5153 |
1.1008 |
4.5313 |
2.6112 |
2.5494 |
5.0757 |
4.3890 |
|
Maximum atom distance is 5.3795Å
between atoms O7 and O8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
121.428 |
|
C1 |
C4 |
C5 |
121.428 |
|
C2 |
C5 |
C4 |
121.428 |
|
C2 |
C6 |
C3 |
121.428 |
|
C3 |
C1 |
C4 |
117.144 |
|
C3 |
C1 |
O7 |
121.428 |
|
C4 |
C1 |
O7 |
121.428 |
|
C5 |
C2 |
C6 |
117.144 |
|
C5 |
C2 |
O8 |
121.428 |
|
C6 |
C2 |
O8 |
121.428 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
115.725 |
|
C1 |
C4 |
H10 |
115.725 |
|
C2 |
C5 |
H11 |
115.725 |
|
C2 |
C6 |
H12 |
115.725 |
|
C3 |
C6 |
H12 |
122.847 |
|
C4 |
C5 |
H11 |
122.847 |
|
C5 |
C4 |
H10 |
122.847 |
|
C6 |
C3 |
H9 |
122.847 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.