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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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Geometry for CHOOCHO (diformyl ether)
1A1 C2V
1910171554
InChI=1S/C2H2O3/c3-1-5-2-4/h1-2H INChIKey=
B3PW91/6-311G**
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
0.3881 |
|
0.0000 |
0.3881 |
0.0000 |
C2 |
0.0000 |
1.1765 |
-0.3193 |
|
1.1765 |
-0.3193 |
0.0000 |
C3 |
0.0000 |
-1.1765 |
-0.3193 |
|
-1.1765 |
-0.3193 |
0.0000 |
O4 |
0.0000 |
2.2296 |
0.2219 |
|
2.2296 |
0.2219 |
0.0000 |
O5 |
0.0000 |
-2.2296 |
0.2219 |
|
-2.2296 |
0.2219 |
0.0000 |
H6 |
0.0000 |
1.0245 |
-1.4122 |
|
1.0245 |
-1.4122 |
0.0000 |
H7 |
0.0000 |
-1.0245 |
-1.4122 |
|
-1.0245 |
-1.4122 |
0.0000 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
O1 |
|
1.3727 |
1.3727 |
2.2357 |
2.2357 |
2.0714 |
2.0714 |
C2 |
1.3727 |
| 2.3530 |
1.1840 |
3.4488 |
1.1035 |
2.4575 |
C3 |
1.3727 |
2.3530 |
| 3.4488 |
1.1840 |
2.4575 |
1.1035 |
O4 |
2.2357 |
1.1840 |
3.4488 |
| 4.4591 |
2.0304 |
3.6414 |
O5 |
2.2357 |
3.4488 |
1.1840 |
4.4591 |
| 3.6414 |
2.0304 |
H6 |
2.0714 |
1.1035 |
2.4575 |
2.0304 |
3.6414 |
| 2.0491 |
H7 |
2.0714 |
2.4575 |
1.1035 |
3.6414 |
2.0304 |
2.0491 |
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Maximum atom distance is 4.4591Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
O4 |
121.785 |
|
O1 |
C3 |
O5 |
121.785 |
C2 |
O1 |
C3 |
117.970 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H6 |
113.101 |
|
O4 |
C2 |
H6 |
125.113 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.