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Experimental data for HOCO+ (Hydrocarboxyl cation)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/CHO2/c2-1-3/h(H,2,3) ORTFAQDWJHRMNX-UHFFFAOYSA-N O[C]=O
State Conformation
1A' CS cis
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A' 3316   webbook      
2 A' 1797   webbook      
3 A' 1261   webbook      
4 A' 1088   webbook      
5 A' 620   webbook      

Calculated vibrational frequencies for HOCO+ (Hydrocarboxyl cation).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for HOCO+ (Hydrocarboxyl cation).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Hydrocarboxyl cation

Point Group Cs


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 x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for HOCO+ (Hydrocarboxyl cation).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-O 2
H-O 1

Connectivity
Atom 1 Atom 2
C1 O2
C1 O3
O2 H4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.200       webbook
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