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

using model chemistry: CCSD(T)=FULL/cc-pV(T+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 CCSD(T)=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-499.018323
Energy at 298.15K-499.019223
HF Energy-498.516688
Nuclear repulsion energy45.610566
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 CCSD(T)=FULL/cc-pV(T+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' 3216 3084        
2 A' 1446 1387        
3 A' 862 826        
4 A' 225 216        
5 A" 3341 3204        
6 A" 1009 968        

Unscaled Zero Point Vibrational Energy (zpe) 5049.0 cm-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 4842.5 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 CCSD(T)=FULL/cc-pV(T+d)Z
ABC
9.32918 0.53320 0.50437

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.000 1.111 0.000
Cl2 -0.000 -0.582 0.000
H3 0.000 1.613 0.947
H4 0.000 1.613 -0.947

Atom - Atom Distances (Å)
  C1 Cl2 H3 H4
C11.69321.07151.0715
Cl21.69322.39042.3904
H31.07152.39041.8936
H41.07152.39041.8936

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 117.916 Br2 C1 H4 117.916
H3 C1 H4 124.169
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability