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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
B1B95/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 |
1.4413 |
|
1.4413 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.4413 |
|
-1.4413 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2638 |
0.6701 |
|
0.6701 |
1.2638 |
0.0000 |
| C4 |
0.0000 |
-1.2638 |
0.6701 |
|
0.6701 |
-1.2638 |
0.0000 |
| C5 |
0.0000 |
-1.2638 |
-0.6701 |
|
-0.6701 |
-1.2638 |
0.0000 |
| C6 |
0.0000 |
1.2638 |
-0.6701 |
|
-0.6701 |
1.2638 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.6599 |
|
2.6599 |
0.0000 |
0.0000 |
| O8 |
0.0000 |
0.0000 |
-2.6599 |
|
-2.6599 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1806 |
1.2613 |
|
1.2613 |
2.1806 |
0.0000 |
| H10 |
0.0000 |
-2.1806 |
1.2613 |
|
1.2613 |
-2.1806 |
0.0000 |
| H11 |
0.0000 |
-2.1806 |
-1.2613 |
|
-1.2613 |
-2.1806 |
0.0000 |
| H12 |
0.0000 |
2.1806 |
-1.2613 |
|
-1.2613 |
2.1806 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
O8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.8827 |
1.4805 |
1.4805 |
2.4607 |
2.4607 |
1.2186 |
4.1012 |
2.1880 |
2.1880 |
3.4727 |
3.4727 |
| C2 |
2.8827 |
| 2.4607 |
2.4607 |
1.4805 |
1.4805 |
4.1012 |
1.2186 |
3.4727 |
3.4727 |
2.1880 |
2.1880 |
| C3 |
1.4805 |
2.4607 |
| 2.5276 |
2.8609 |
1.3402 |
2.3573 |
3.5617 |
1.0909 |
3.4948 |
3.9490 |
2.1380 |
| C4 |
1.4805 |
2.4607 |
2.5276 |
|
1.3402 |
2.8609 |
2.3573 |
3.5617 |
3.4948 |
1.0909 |
2.1380 |
3.9490 |
| C5 |
2.4607 |
1.4805 |
2.8609 |
1.3402 |
| 2.5276 |
3.5617 |
2.3573 |
3.9490 |
2.1380 |
1.0909 |
3.4948 |
| C6 |
2.4607 |
1.4805 |
1.3402 |
2.8609 |
2.5276 |
| 3.5617 |
2.3573 |
2.1380 |
3.9490 |
3.4948 |
1.0909 |
| O7 |
1.2186 |
4.1012 |
2.3573 |
2.3573 |
3.5617 |
3.5617 |
| 5.3198 |
2.5906 |
2.5906 |
4.4868 |
4.4868 |
| O8 |
4.1012 |
1.2186 |
3.5617 |
3.5617 |
2.3573 |
2.3573 |
5.3198 |
| 4.4868 |
4.4868 |
2.5906 |
2.5906 |
| H9 |
2.1880 |
3.4727 |
1.0909 |
3.4948 |
3.9490 |
2.1380 |
2.5906 |
4.4868 |
| 4.3612 |
5.0382 |
2.5226 |
| H10 |
2.1880 |
3.4727 |
3.4948 |
1.0909 |
2.1380 |
3.9490 |
2.5906 |
4.4868 |
4.3612 |
| 2.5226 |
5.0382 |
| H11 |
3.4727 |
2.1880 |
3.9490 |
2.1380 |
1.0909 |
3.4948 |
4.4868 |
2.5906 |
5.0382 |
2.5226 |
| 4.3612 |
| H12 |
3.4727 |
2.1880 |
2.1380 |
3.9490 |
3.4948 |
1.0909 |
4.4868 |
2.5906 |
2.5226 |
5.0382 |
4.3612 |
|
Maximum atom distance is 5.3198Å
between atoms O7 and O8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
121.394 |
|
C1 |
C4 |
C5 |
121.394 |
|
C2 |
C5 |
C4 |
121.394 |
|
C2 |
C6 |
C3 |
121.394 |
|
C3 |
C1 |
C4 |
117.212 |
|
C3 |
C1 |
O7 |
121.394 |
|
C4 |
C1 |
O7 |
121.394 |
|
C5 |
C2 |
C6 |
117.212 |
|
C5 |
C2 |
O8 |
121.394 |
|
C6 |
C2 |
O8 |
121.394 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
115.788 |
|
C1 |
C4 |
H10 |
115.788 |
|
C2 |
C5 |
H11 |
115.788 |
|
C2 |
C6 |
H12 |
115.788 |
|
C3 |
C6 |
H12 |
122.818 |
|
C4 |
C5 |
H11 |
122.818 |
|
C5 |
C4 |
H10 |
122.818 |
|
C6 |
C3 |
H9 |
122.818 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.