|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for CHOOCHO (diformyl ether)
1A1 C2V
1910171554
InChI=1S/C2H2O3/c3-1-5-2-4/h1-2H INChIKey=
B3PW91/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.3842 |
|
0.0000 |
0.3842 |
0.0000 |
| C2 |
0.0000 |
1.1776 |
-0.3218 |
|
1.1776 |
-0.3218 |
0.0000 |
| C3 |
0.0000 |
-1.1776 |
-0.3218 |
|
-1.1776 |
-0.3218 |
0.0000 |
| O4 |
0.0000 |
2.2355 |
0.2263 |
|
2.2355 |
0.2263 |
0.0000 |
| O5 |
0.0000 |
-2.2355 |
0.2263 |
|
-2.2355 |
0.2263 |
0.0000 |
| H6 |
0.0000 |
1.0316 |
-1.4162 |
|
1.0316 |
-1.4162 |
0.0000 |
| H7 |
0.0000 |
-1.0316 |
-1.4162 |
|
-1.0316 |
-1.4162 |
0.0000 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
O4 |
O5 |
H6 |
H7 |
| O1 |
|
1.3731 |
1.3731 |
2.2411 |
2.2411 |
2.0751 |
2.0751 |
| C2 |
1.3731 |
| 2.3552 |
1.1914 |
3.4568 |
1.1041 |
2.4654 |
| C3 |
1.3731 |
2.3552 |
| 3.4568 |
1.1914 |
2.4654 |
1.1041 |
| O4 |
2.2411 |
1.1914 |
3.4568 |
| 4.4710 |
2.0365 |
3.6567 |
| O5 |
2.2411 |
3.4568 |
1.1914 |
4.4710 |
| 3.6567 |
2.0365 |
| H6 |
2.0751 |
1.1041 |
2.4654 |
2.0365 |
3.6567 |
| 2.0632 |
| H7 |
2.0751 |
2.4654 |
1.1041 |
3.6567 |
2.0365 |
2.0632 |
|
Maximum atom distance is 4.4710Å
between atoms O4 and O5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
O4 |
121.667 |
|
O1 |
C3 |
O5 |
121.667 |
|
C2 |
O1 |
C3 |
118.110 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H6 |
113.344 |
|
O4 |
C2 |
H6 |
124.989 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.