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

Listing of experimental data for C4H7NO (Ethoxyacetonitrile)

Other names
2-ethoxyacetonitrile;
INChI SMILES IUPAC name
InChI=1/C4H7NO/c1-2-6-4-3-5/h2,4H2,1H3 N#CCOCC 2-ethoxyacetonitrile
State Conformation
1A' CS
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -69.50 0.56 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   0.56 kJ mol-1 webbook
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
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

Calculated vibrational frequencies for C4H7NO (Ethoxyacetonitrile).
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 C4H7NO (Ethoxyacetonitrile).

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

Geometric Data
picture of Ethoxyacetonitrile

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 C4H7NO (Ethoxyacetonitrile).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 7
C-C 2
C#N 1
C-O 2

Connectivity
Atom 1 Atom 2
C1 C2
C1 H7
C1 H8
C1 H9
C2 O3
C2 H10
C2 H11
O3 C4
C4 C5
C4 H12
C4 H13
C5 N6

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 C4H7NO (Ethoxyacetonitrile).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for C4H7NO (Ethoxyacetonitrile).

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

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