|
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 HOCO (Hydrocarboxyl radical)
1A' CS trans
1910171554
InChI=1S/CHO2/c2-1-3/h(H,2,3) INChIKey=ORTFAQDWJHRMNX-UHFFFAOYSA-N
TPSSh/6-31+G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4152 |
0.0000 |
|
-0.1378 |
-0.3917 |
0.0000 |
O2 |
-0.9501 |
-0.5416 |
0.0000 |
|
1.0760 |
0.1956 |
0.0000 |
O3 |
1.1778 |
0.2441 |
0.0000 |
|
-1.1921 |
0.1606 |
0.0000 |
H4 |
-1.8217 |
-0.1118 |
0.0000 |
|
1.7555 |
-0.4991 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
C1 |
|
1.3484 |
1.1902 |
1.8964 |
O2 |
1.3484 |
| 2.2684 |
0.9717 |
O3 |
1.1902 |
2.2684 |
| 3.0205 |
H4 |
1.8964 |
0.9717 |
3.0205 |
|
Maximum atom distance is 3.0205Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
O3 |
126.533 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H4 |
108.549 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.