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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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Geometry for CHOOCHO (diformyl ether)
1A1 C2V
1910171554
InChI=1S/C2H2O3/c3-1-5-2-4/h1-2H INChIKey=
wB97X-D/SDD
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.3698 |
|
0.3698 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2107 |
-0.3340 |
|
-0.3340 |
0.0000 |
1.2107 |
| C3 |
0.0000 |
-1.2107 |
-0.3340 |
|
-0.3340 |
0.0000 |
-1.2107 |
| O4 |
0.0000 |
2.2773 |
0.2441 |
|
0.2441 |
0.0000 |
2.2773 |
| O5 |
0.0000 |
-2.2773 |
0.2441 |
|
0.2441 |
0.0000 |
-2.2773 |
| H6 |
0.0000 |
1.0890 |
-1.4277 |
|
-1.4277 |
0.0000 |
1.0890 |
| H7 |
0.0000 |
-1.0890 |
-1.4277 |
|
-1.4277 |
0.0000 |
-1.0890 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
| O1 |
|
1.4004 |
1.4004 |
2.2808 |
2.2808 |
2.1017 |
2.1017 |
| C2 |
1.4004 |
| 2.4213 |
1.2133 |
3.5356 |
1.1005 |
2.5465 |
| C3 |
1.4004 |
2.4213 |
| 3.5356 |
1.2133 |
2.5465 |
1.1005 |
| O4 |
2.2808 |
1.2133 |
3.5356 |
| 4.5547 |
2.0511 |
3.7586 |
| O5 |
2.2808 |
3.5356 |
1.2133 |
4.5547 |
| 3.7586 |
2.0511 |
| H6 |
2.1017 |
1.1005 |
2.5465 |
2.0511 |
3.7586 |
| 2.1781 |
| H7 |
2.1017 |
2.5465 |
1.1005 |
3.7586 |
2.0511 |
2.1781 |
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Maximum atom distance is 4.5547Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O4 |
121.374 |
|
O1 |
C3 |
O5 |
121.374 |
|
C2 |
O1 |
C3 |
119.659 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
113.825 |
|
O4 |
C2 |
H6 |
124.800 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.