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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=
B2PLYP/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 |
0.3874 |
|
0.3874 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1824 |
-0.3234 |
|
-0.3234 |
0.0000 |
1.1824 |
| C3 |
0.0000 |
-1.1824 |
-0.3234 |
|
-0.3234 |
0.0000 |
-1.1824 |
| O4 |
0.0000 |
2.2453 |
0.2256 |
|
0.2256 |
0.0000 |
2.2453 |
| O5 |
0.0000 |
-2.2453 |
0.2256 |
|
0.2256 |
0.0000 |
-2.2453 |
| H6 |
0.0000 |
1.0368 |
-1.4141 |
|
-1.4141 |
0.0000 |
1.0368 |
| H7 |
0.0000 |
-1.0368 |
-1.4141 |
|
-1.4141 |
0.0000 |
-1.0368 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
| O1 |
|
1.3796 |
1.3796 |
2.2511 |
2.2511 |
2.0785 |
2.0785 |
| C2 |
1.3796 |
| 2.3648 |
1.1963 |
3.4714 |
1.1004 |
2.4727 |
| C3 |
1.3796 |
2.3648 |
| 3.4714 |
1.1963 |
2.4727 |
1.1004 |
| O4 |
2.2511 |
1.1963 |
3.4714 |
| 4.4906 |
2.0370 |
3.6689 |
| O5 |
2.2511 |
3.4714 |
1.1963 |
4.4906 |
| 3.6689 |
2.0370 |
| H6 |
2.0785 |
1.1004 |
2.4727 |
2.0370 |
3.6689 |
| 2.0736 |
| H7 |
2.0785 |
2.4727 |
1.1004 |
3.6689 |
2.0370 |
2.0736 |
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Maximum atom distance is 4.4906Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O4 |
121.670 |
|
O1 |
C3 |
O5 |
121.670 |
|
C2 |
O1 |
C3 |
117.977 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
113.410 |
|
O4 |
C2 |
H6 |
124.920 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.