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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=
HF/LANL2DZ
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.3288 |
|
0.3288 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.2065 |
-0.3297 |
|
-0.3297 |
0.0000 |
1.2065 |
| C3 |
0.0000 |
-1.2065 |
-0.3297 |
|
-0.3297 |
0.0000 |
-1.2065 |
| O4 |
0.0000 |
2.2468 |
0.2590 |
|
0.2590 |
0.0000 |
2.2468 |
| O5 |
0.0000 |
-2.2468 |
0.2590 |
|
0.2590 |
0.0000 |
-2.2468 |
| H6 |
0.0000 |
1.1238 |
-1.4090 |
|
-1.4090 |
0.0000 |
1.1238 |
| H7 |
0.0000 |
-1.1238 |
-1.4090 |
|
-1.4090 |
0.0000 |
-1.1238 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
| O1 |
|
1.3745 |
1.3745 |
2.2479 |
2.2479 |
2.0695 |
2.0695 |
| C2 |
1.3745 |
| 2.4130 |
1.1953 |
3.5031 |
1.0825 |
2.5682 |
| C3 |
1.3745 |
2.4130 |
| 3.5031 |
1.1953 |
2.5682 |
1.0825 |
| O4 |
2.2479 |
1.1953 |
3.5031 |
| 4.4935 |
2.0108 |
3.7607 |
| O5 |
2.2479 |
3.5031 |
1.1953 |
4.4935 |
| 3.7607 |
2.0108 |
| H6 |
2.0695 |
1.0825 |
2.5682 |
2.0108 |
3.7607 |
| 2.2476 |
| H7 |
2.0695 |
2.5682 |
1.0825 |
3.7607 |
2.0108 |
2.2476 |
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Maximum atom distance is 4.4935Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O4 |
121.871 |
|
O1 |
C3 |
O5 |
121.871 |
|
C2 |
O1 |
C3 |
122.754 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
114.241 |
|
O4 |
C2 |
H6 |
123.887 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.