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

Listing of experimental data for C3H5Cl (1-chloro-1-propene(E))

Other names
1-Propene, 1-chloro-, (E)-; trans-1-Chloropropene; Propene, 1-chloro-, (E)-; (E)-1-Chloro-1-propene; trans-1-Chloro-1-Propene; trans-1-Propenyl chloride; (E)-1-chloroprop-1-ene;
INChI SMILES IUPAC name
InChI=1/C3H5Cl/c1-2-3-4/h2-3H,1H3/b3-2+ C/C=C/Cl (E)-1-chloroprop-1-ene
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 -12.00   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ 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

Calculated vibrational frequencies for C3H5Cl (1-chloro-1-propene(E)).
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 C3H5Cl (1-chloro-1-propene(E)).

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

Geometric Data
picture of 1-chloro-1-propene(E)

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
rCCl 1.728 0.015 1 4 1976 Hellwege (II/7)
aCCCl 121.9 1 2 1 4 1976 Hellwege (II/7)

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for C3H5Cl (1-chloro-1-propene(E)).

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=C 1
C-Cl 1
H-C 5

Connectivity
Atom 1 Atom 2
C1 C2
C1 Cl4
C1 H5
C2 C3
C2 H6
C3 H7
C3 H8
C3 H9

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
1.970 NSRDS-NBS10  

Calculated electric dipole moments for C3H5Cl (1-chloro-1-propene(E)).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for C3H5Cl (1-chloro-1-propene(E)).

References
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squib reference DOI
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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