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II.A.1. (XV.A.)

Listing of experimental data for HCCOH (ethynol)

INChI SMILES IUPAC name
InChI=1/C2H2O/c1-2-3/h1,3H C#CO
State Conformation
1A'
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Entropy (298.15K) entropy 41.60   J K-1 mol-1 Webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 A' 3501 webbook      
2 A' 3340        
3 A' 2198        
4 A' 1232        
5 A' 1072        

Calculated vibrational frequencies for HCCOH (ethynol).
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 HCCOH (ethynol).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6

Geometric Data
picture of ethynol

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 HCCOH (ethynol).

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

Connectivity
Atom 1 Atom 2
C1 C2
C1 O3
C2 H4
O3 H5

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for HCCOH (ethynol).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for HCCOH (ethynol).
References
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squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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