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

using model chemistry: QCISD/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 QCISD/cc-pV(T+d)Z
 hartrees
Energy at 0K-498.886093
Energy at 298.15K-498.886836
HF Energy-498.516673
Nuclear repulsion energy45.489058
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 QCISD/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' 3202 3057 6.86      
2 A' 1446 1380 11.23      
3 A' 859 820 29.29      
4 A' 125 119 67.54      
5 A" 3350 3198 0.01      
6 A" 1010 964 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 4995.5 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 4769.2 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 QCISD/cc-pV(T+d)Z
ABC
9.27667 0.53042 0.50173

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.000 1.114 0.000
Cl2 -0.000 -0.584 0.000
H3 0.001 1.618 0.949
H4 0.001 1.618 -0.949

Atom - Atom Distances (Å)
  C1 Cl2 H3 H4
C11.69741.07501.0750
Cl21.69742.39752.3975
H31.07502.39751.8990
H41.07502.39751.8990

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 117.959 Br2 C1 H4 117.959
H3 C1 H4 124.082
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability