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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 CHOOCHO (diformyl ether)
1A1 C2V
1910171554
InChI=1S/C2H2O3/c3-1-5-2-4/h1-2H INChIKey=
CCSD=FULL/6-31G*
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.3859 |
|
0.0000 |
0.3859 |
0.0000 |
| C2 |
0.0000 |
1.1791 |
-0.3236 |
|
1.1791 |
-0.3236 |
0.0000 |
| C3 |
0.0000 |
-1.1791 |
-0.3236 |
|
-1.1791 |
-0.3236 |
0.0000 |
| O4 |
0.0000 |
2.2404 |
0.2269 |
|
2.2404 |
0.2269 |
0.0000 |
| O5 |
0.0000 |
-2.2404 |
0.2269 |
|
-2.2404 |
0.2269 |
0.0000 |
| H6 |
0.0000 |
1.0432 |
-1.4170 |
|
1.0432 |
-1.4170 |
0.0000 |
| H7 |
0.0000 |
-1.0432 |
-1.4170 |
|
-1.0432 |
-1.4170 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
| O1 |
|
1.3761 |
1.3761 |
2.2460 |
2.2460 |
2.0829 |
2.0829 |
| C2 |
1.3761 |
| 2.3581 |
1.1956 |
3.4635 |
1.1018 |
2.4767 |
| C3 |
1.3761 |
2.3581 |
| 3.4635 |
1.1956 |
2.4767 |
1.1018 |
| O4 |
2.2460 |
1.1956 |
3.4635 |
| 4.4808 |
2.0336 |
3.6721 |
| O5 |
2.2460 |
3.4635 |
1.1956 |
4.4808 |
| 3.6721 |
2.0336 |
| H6 |
2.0829 |
1.1018 |
2.4767 |
2.0336 |
3.6721 |
| 2.0864 |
| H7 |
2.0829 |
2.4767 |
1.1018 |
3.6721 |
2.0336 |
2.0864 |
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Maximum atom distance is 4.4808Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O4 |
121.547 |
|
O1 |
C3 |
O5 |
121.547 |
|
C2 |
O1 |
C3 |
117.925 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
113.954 |
|
O4 |
C2 |
H6 |
124.499 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.