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

using model chemistry: MP4/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C2V 2B1

Conformer 1 (CS)

Jump to S1C2
Vibrational Frequencies calculated at MP4/cc-pCVTZ
Rotational Constants (cm-1) from geometry optimized at MP4/cc-pCVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pCVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at MP4/cc-pCVTZ
 hartrees
Energy at 0K-498.900222
Energy at 298.15K 
HF Energy-498.516651
Nuclear repulsion energy45.488491
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 MP4/cc-pCVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3200 3200        
2 A1 1442 1442        
3 A1 857 857        
4 B1 125 125        
5 B2 3351 3351        
6 B2 1007 1007        

Unscaled Zero Point Vibrational Energy (zpe) 4990.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4990.8 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 MP4/cc-pCVTZ
ABC
9.26468 0.53051 0.50178

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.114
Cl2 0.000 0.000 0.583
H3 0.000 0.950 -1.618
H4 0.000 -0.950 -1.618

Atom - Atom Distances (Å)
  C1 Cl2 H3 H4
C11.69721.07561.0756
Cl21.69722.39782.3978
H31.07562.39781.9002
H41.07562.39781.9002

picture of chloromethyl radical state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 H3 117.957 Br2 C1 H4 117.957
H3 C1 H4 124.085
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability