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

Listing of experimental data for CDCl3 (trichloromethane-d)

INChI SMILES IUPAC name
InChI=1S/CHCl3/c2-1(3)4/h1H ClC(Cl)Cl
State Conformation
1A1 C3V
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 (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 A1 2266 webbook      
2 A1 659 webbook      
3 A1 369 webbook      
4 E 914 webbook      
5 E 749 webbook      
6 E 262 webbook      

vibrational zero-point energy: 3572.0 cm-1
Calculated vibrational frequencies for CDCl3 (trichloromethane-d).
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 CDCl3 (trichloromethane-d).

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

Geometric Data
picture of trichloromethane-d

Point Group C3v

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 CDCl3 (trichloromethane-d).

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
D-C 1
C-Cl 3

Connectivity
Atom 1 Atom 2
C1 D2
C1 Cl3
C1 Cl4
C1 Cl5

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for CDCl3 (trichloromethane-d).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for CDCl3 (trichloromethane-d).

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

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