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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=
HSEh1PBE/6-31+G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.3816 |
|
0.0000 |
0.3816 |
0.0000 |
| C2 |
0.0000 |
1.1748 |
-0.3218 |
|
1.1748 |
-0.3218 |
0.0000 |
| C3 |
0.0000 |
-1.1748 |
-0.3218 |
|
-1.1748 |
-0.3218 |
0.0000 |
| O4 |
0.0000 |
2.2309 |
0.2276 |
|
2.2309 |
0.2276 |
0.0000 |
| O5 |
0.0000 |
-2.2309 |
0.2276 |
|
-2.2309 |
0.2276 |
0.0000 |
| H6 |
0.0000 |
1.0349 |
-1.4158 |
|
1.0349 |
-1.4158 |
0.0000 |
| H7 |
0.0000 |
-1.0349 |
-1.4158 |
|
-1.0349 |
-1.4158 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
| O1 |
|
1.3693 |
1.3693 |
2.2362 |
2.2362 |
2.0740 |
2.0740 |
| C2 |
1.3693 |
| 2.3496 |
1.1905 |
3.4497 |
1.1029 |
2.4656 |
| C3 |
1.3693 |
2.3496 |
| 3.4497 |
1.1905 |
2.4656 |
1.1029 |
| O4 |
2.2362 |
1.1905 |
3.4497 |
| 4.4618 |
2.0326 |
3.6560 |
| O5 |
2.2362 |
3.4497 |
1.1905 |
4.4618 |
| 3.6560 |
2.0326 |
| H6 |
2.0740 |
1.1029 |
2.4656 |
2.0326 |
3.6560 |
| 2.0697 |
| H7 |
2.0740 |
2.4656 |
1.1029 |
3.6560 |
2.0326 |
2.0697 |
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Maximum atom distance is 4.4618Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O4 |
121.606 |
|
O1 |
C3 |
O5 |
121.606 |
|
C2 |
O1 |
C3 |
118.179 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
113.622 |
|
O4 |
C2 |
H6 |
124.772 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.