Geometric Data
Point Group C1
Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
| Description |
Value |
unc. |
Connectivity |
Reference |
Comment |
| Atom 1 |
Atom 2 |
Atom 3 |
Atom 4 |
Cartesians
Atom - Atom Distances
Distances in Å
Calculated geometries
for H
2OHCOOH (Water formic acid dimer 1).
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
| Bond Type |
Count |
| H-O |
3 |
| H..O |
1 |
| H-C |
1 |
| C=O |
1 |
| C-O |
1 |
Connectivity
| Atom 1 |
Atom 2 |
| H1 |
O2 |
| H1 |
O3 |
| O2 |
H4 |
| O3 |
H5 |
| O3 |
C6 |
| C6 |
O7 |
| C6 |
H8 |
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 |
1A |
C1 |
True |
|
|
|
|
|
|
C1 |
3 |
5 |
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
2OHCOOH (Water formic acid dimer 1).
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 |
1A |
C1 |
True |
|
|
|
|
|
C1 |
3 |
5 |
Calculated electric quadrupole moments for
H
2OHCOOH (Water formic acid dimer 1).