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Experimental data for HOCH (hydroxycarbene)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/CH2O/c1-2/h1-2H UUOIGPDTLYBNGY-UHFFFAOYSA-N [CH]O
State Conformation
1A' CS trans
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' 3501   webbook       in Argon matrix
2 A' 2703          
3 A' 1466          
4 A' 1297          
5 A' 1183          
6 A" 1049          

vibrational zero-point energy: 5599.1 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for HOCH (hydroxycarbene).
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 HOCH (hydroxycarbene).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of hydroxycarbene

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 HOCH (hydroxycarbene).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
C1 O2
C1 H3
O2 H4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A' CS trans True           Cs 2 3
1 2 1A' CS cis False           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 HOCH (hydroxycarbene).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A' CS trans True       Cs 2 3
1 2 1A' CS cis False       Cs 2 3

Calculated electric quadrupole moments for HOCH (hydroxycarbene).

References
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squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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