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All results from a given calculation for CH2Cl (chloromethyl radical)

using model chemistry: CCD/cc-pV(D+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCD/cc-pV(D+d)Z
 hartrees
Energy at 0K-498.775145
Energy at 298.15K 
HF Energy-498.488621
Nuclear repulsion energy45.167412
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCD/cc-pV(D+d)Z
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3206 3206 7.75      
2 A' 1436 1436 13.87      
3 A' 867 867 35.27      
4 A' 288 288 59.78      
5 A" 3354 3354 0.16      
6 A" 1007 1007 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 5078.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5078.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCD/cc-pV(D+d)Z
ABC
8.98245 0.52416 0.49598

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pV(D+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.010 1.120 0.000
Cl2 -0.010 -0.587 0.000
H3 0.115 1.627 0.959
H4 0.115 1.627 -0.959

Atom - Atom Distances (Å)
  C1 Cl2 H3 H4
C11.70671.09171.0917
Cl21.70672.41572.4157
H31.09172.41571.9172
H41.09172.41571.9172

picture of chloromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 H3 117.682 Br2 C1 H4 117.682
H3 C1 H4 122.823
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability