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Experimental data for CHCl2CH2CH3 (1,1-dichloropropane)

22 02 02 11 45
Other names
Propane, 1,​1-​dichloro-; Propylidene chloride;
INChI INChIKey SMILES IUPAC name
InChI=1S/C3H6Cl2/c1-2-3(4)5/h3H,2H2,1H3 CCC(Cl)Cl
State Conformation
1A C1 gauche
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 18.30 0.18 kJ mol-1 TRC
Hfg(0K) enthalpy of formation   0.18 kJ mol-1 TRC
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 3006   1993Moh/Sti:111-140       1
2 A 2993           17
3 A 2981           2
4 A 2960           18
5 A 2933           3
6 A            
7 A 1469           5
8 A 1457           19
9 A 1444           6
10 A 1387           7
11 A 1348           8
12 A 1285           20
13 A 1230           9
14 A 1224           21
15 A 1110           10
16 A 1110           22
17 A 1038           11
18 A 912           12
19 A 815           23
20 A 758           24
21 A 661           13
22 A 393           14
23 A 383           16
24 A 271           15
25 A 219           26
26 A 214           25
27 A 120           27

vibrational zero-point energy: 16860.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CHCl2CH2CH3 (1,1-dichloropropane).
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 CHCl2CH2CH3 (1,1-dichloropropane).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of 1,1-dichloropropane

Point Group C1


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 CHCl2CH2CH3 (1,1-dichloropropane).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 2
H-C 6
C-Cl 2

Connectivity
Atom 1 Atom 2
C1 C2
C1 Cl4
C1 Cl5
C1 H6
C2 C3
C2 H7
C2 H8
C3 H9
C3 H10
C3 H11
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
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 C1 gauche True           C1 3 5
1 2 1A' CS trans          
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 CHCl2CH2CH3 (1,1-dichloropropane).
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 C1 gauche True       C1 3 5
1 2 1A' CS trans      

Calculated electric quadrupole moments for CHCl2CH2CH3 (1,1-dichloropropane).

References
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squib reference DOI
TRC Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994  

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