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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=
MP2/6-311G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.4035 |
|
0.0000 |
0.4035 |
0.0000 |
| C2 |
0.0000 |
1.1740 |
-0.3189 |
|
1.1740 |
-0.3189 |
0.0000 |
| C3 |
0.0000 |
-1.1740 |
-0.3189 |
|
-1.1740 |
-0.3189 |
0.0000 |
| O4 |
0.0000 |
2.2410 |
0.2134 |
|
2.2410 |
0.2134 |
0.0000 |
| O5 |
0.0000 |
-2.2410 |
0.2134 |
|
-2.2410 |
0.2134 |
0.0000 |
| H6 |
0.0000 |
1.0082 |
-1.4077 |
|
1.0082 |
-1.4077 |
0.0000 |
| H7 |
0.0000 |
-1.0082 |
-1.4077 |
|
-1.0082 |
-1.4077 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
| O1 |
|
1.3785 |
1.3785 |
2.2490 |
2.2490 |
2.0729 |
2.0729 |
| C2 |
1.3785 |
| 2.3480 |
1.1924 |
3.4562 |
1.1013 |
2.4388 |
| C3 |
1.3785 |
2.3480 |
| 3.4562 |
1.1924 |
2.4388 |
1.1013 |
| O4 |
2.2490 |
1.1924 |
3.4562 |
| 4.4820 |
2.0366 |
3.6312 |
| O5 |
2.2490 |
3.4562 |
1.1924 |
4.4820 |
| 3.6312 |
2.0366 |
| H6 |
2.0729 |
1.1013 |
2.4388 |
2.0366 |
3.6312 |
| 2.0165 |
| H7 |
2.0729 |
2.4388 |
1.1013 |
3.6312 |
2.0366 |
2.0165 |
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Maximum atom distance is 4.4820Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O4 |
121.879 |
|
O1 |
C3 |
O5 |
121.879 |
|
C2 |
O1 |
C3 |
116.789 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
112.948 |
|
O4 |
C2 |
H6 |
125.173 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.