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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
CID/3-21G
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4552 |
|
1.4552 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.4552 |
|
-1.4552 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2638 |
0.6654 |
|
0.6654 |
1.2638 |
0.0000 |
| C4 |
0.0000 |
-1.2638 |
0.6654 |
|
0.6654 |
-1.2638 |
0.0000 |
| C5 |
0.0000 |
-1.2638 |
-0.6654 |
|
-0.6654 |
-1.2638 |
0.0000 |
| C6 |
0.0000 |
1.2638 |
-0.6654 |
|
-0.6654 |
1.2638 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.6855 |
|
2.6855 |
0.0000 |
0.0000 |
| O8 |
0.0000 |
0.0000 |
-2.6855 |
|
-2.6855 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1767 |
1.2404 |
|
1.2404 |
2.1767 |
0.0000 |
| H10 |
0.0000 |
-2.1767 |
1.2404 |
|
1.2404 |
-2.1767 |
0.0000 |
| H11 |
0.0000 |
-2.1767 |
-1.2404 |
|
-1.2404 |
-2.1767 |
0.0000 |
| H12 |
0.0000 |
2.1767 |
-1.2404 |
|
-1.2404 |
2.1767 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
O8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.9105 |
1.4903 |
1.4903 |
2.4687 |
2.4687 |
1.2303 |
4.1408 |
2.1873 |
2.1873 |
3.4647 |
3.4647 |
| C2 |
2.9105 |
| 2.4687 |
2.4687 |
1.4903 |
1.4903 |
4.1408 |
1.2303 |
3.4647 |
3.4647 |
2.1873 |
2.1873 |
| C3 |
1.4903 |
2.4687 |
| 2.5277 |
2.8566 |
1.3308 |
2.3829 |
3.5813 |
1.0789 |
3.4883 |
3.9331 |
2.1131 |
| C4 |
1.4903 |
2.4687 |
2.5277 |
|
1.3308 |
2.8566 |
2.3829 |
3.5813 |
3.4883 |
1.0789 |
2.1131 |
3.9331 |
| C5 |
2.4687 |
1.4903 |
2.8566 |
1.3308 |
| 2.5277 |
3.5813 |
2.3829 |
3.9331 |
2.1131 |
1.0789 |
3.4883 |
| C6 |
2.4687 |
1.4903 |
1.3308 |
2.8566 |
2.5277 |
| 3.5813 |
2.3829 |
2.1131 |
3.9331 |
3.4883 |
1.0789 |
| O7 |
1.2303 |
4.1408 |
2.3829 |
2.3829 |
3.5813 |
3.5813 |
| 5.3711 |
2.6128 |
2.6128 |
4.4889 |
4.4889 |
| O8 |
4.1408 |
1.2303 |
3.5813 |
3.5813 |
2.3829 |
2.3829 |
5.3711 |
| 4.4889 |
4.4889 |
2.6128 |
2.6128 |
| H9 |
2.1873 |
3.4647 |
1.0789 |
3.4883 |
3.9331 |
2.1131 |
2.6128 |
4.4889 |
| 4.3534 |
5.0106 |
2.4807 |
| H10 |
2.1873 |
3.4647 |
3.4883 |
1.0789 |
2.1131 |
3.9331 |
2.6128 |
4.4889 |
4.3534 |
| 2.4807 |
5.0106 |
| H11 |
3.4647 |
2.1873 |
3.9331 |
2.1131 |
1.0789 |
3.4883 |
4.4889 |
2.6128 |
5.0106 |
2.4807 |
| 4.3534 |
| H12 |
3.4647 |
2.1873 |
2.1131 |
3.9331 |
3.4883 |
1.0789 |
4.4889 |
2.6128 |
2.4807 |
5.0106 |
4.3534 |
|
Maximum atom distance is 5.3711Å
between atoms O7 and O8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
122.004 |
|
C1 |
C4 |
C5 |
122.004 |
|
C2 |
C5 |
C4 |
122.004 |
|
C2 |
C6 |
C3 |
122.004 |
|
C3 |
C1 |
C4 |
115.993 |
|
C3 |
C1 |
O7 |
122.004 |
|
C4 |
C1 |
O7 |
122.004 |
|
C5 |
C2 |
C6 |
115.993 |
|
C5 |
C2 |
O8 |
122.004 |
|
C6 |
C2 |
O8 |
122.004 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
115.793 |
|
C1 |
C4 |
H10 |
115.793 |
|
C2 |
C5 |
H11 |
115.793 |
|
C2 |
C6 |
H12 |
115.793 |
|
C3 |
C6 |
H12 |
122.203 |
|
C4 |
C5 |
H11 |
122.203 |
|
C5 |
C4 |
H10 |
122.203 |
|
C6 |
C3 |
H9 |
122.203 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.