Geometric Data
Point Group Cs
Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Cartesians
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.0000 |
0.4694 |
0.0000 |
C2 |
1.0701 |
-0.2183 |
0.0000 |
H3 |
0.9791 |
-1.3085 |
0.0000 |
H4 |
1.9886 |
0.3648 |
0.0000 |
O5 |
-1.1735 |
-0.1878 |
0.0000 |
Atom - Atom Distances
Distances in Å
|
O1 |
C2 |
H3 |
H4 |
O5 |
O1 |
|
1.2720 | 2.0297 | 1.9913 | 1.3450 |
C2 |
1.2720 |
|
1.0940 | 1.0880 | 2.2438 |
H3 |
2.0297 | 1.0940 |
|
1.9543 | 2.4269 |
H4 |
1.9913 | 1.0880 | 1.9543 |
|
3.2100 |
O5 |
1.3450 | 2.2438 | 2.4269 | 3.2100 |
|
Calculated geometries
for H
2COO (Dioxymethyl radical).
Experimental Bond Angles (degrees) from cartesians
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H3 |
117.960 |
|
O1 |
C2 |
H4 |
114.862 |
C2 |
O1 |
O5 |
118.020 |
|
H3 |
C2 |
H4 |
127.178 |
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type |
Count |
H-C |
2 |
C=O |
1 |
O-O |
1 |
Connectivity
Atom 1 |
Atom 2 |
O1 |
C2 |
O1 |
H3 |
O1 |
H4 |
C2 |
O5 |
Dipole, Quadrupole and Polarizability
Electric dipole moment
State |
Config |
State description |
Conf description |
Exp. min. |
Dipole (Debye) |
Reference |
comment |
Point Group |
Components |
x |
y |
z |
total |
dipole |
quadrupole |
1 |
1 |
2A' |
Cs |
True |
|
|
|
|
|
|
Cs |
2 |
3 |
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for
H
2COO (Dioxymethyl radical).
Electric quadrupole moment
State |
Config |
State description |
Conf description |
Exp. min. |
Quadrupole (D Å) |
Reference |
comment |
Point Group |
Components |
xx |
yy |
zz |
dipole |
quadrupole |
1 |
1 |
2A' |
Cs |
True |
|
|
|
|
|
Cs |
2 |
3 |
Calculated electric quadrupole moments for
H
2COO (Dioxymethyl radical).