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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/6-31G(2df,p)
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.3603 |
|
0.0000 |
0.3603 |
0.0000 |
| C2 |
0.0000 |
1.1630 |
-0.3144 |
|
1.1630 |
-0.3144 |
0.0000 |
| C3 |
0.0000 |
-1.1630 |
-0.3144 |
|
-1.1630 |
-0.3144 |
0.0000 |
| O4 |
0.0000 |
2.1921 |
0.2303 |
|
2.1921 |
0.2303 |
0.0000 |
| O5 |
0.0000 |
-2.1921 |
0.2303 |
|
-2.1921 |
0.2303 |
0.0000 |
| H6 |
0.0000 |
1.0418 |
-1.3975 |
|
1.0418 |
-1.3975 |
0.0000 |
| H7 |
0.0000 |
-1.0418 |
-1.3975 |
|
-1.0418 |
-1.3975 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
| O1 |
|
1.3446 |
1.3446 |
2.1960 |
2.1960 |
2.0433 |
2.0433 |
| C2 |
1.3446 |
| 2.3261 |
1.1644 |
3.3991 |
1.0899 |
2.4565 |
| C3 |
1.3446 |
2.3261 |
| 3.3991 |
1.1644 |
2.4565 |
1.0899 |
| O4 |
2.1960 |
1.1644 |
3.3991 |
| 4.3843 |
1.9932 |
3.6205 |
| O5 |
2.1960 |
3.3991 |
1.1644 |
4.3843 |
| 3.6205 |
1.9932 |
| H6 |
2.0433 |
1.0899 |
2.4565 |
1.9932 |
3.6205 |
| 2.0836 |
| H7 |
2.0433 |
2.4565 |
1.0899 |
3.6205 |
1.9932 |
2.0836 |
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Maximum atom distance is 4.3843Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O4 |
121.990 |
|
O1 |
C3 |
O5 |
121.990 |
|
C2 |
O1 |
C3 |
119.763 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
113.732 |
|
O4 |
C2 |
H6 |
124.278 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.