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

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pCVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/cc-pCVTZ
See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pCVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at CCSD(T)/cc-pCVTZ
 hartrees
Energy at 0K-498.901792
Energy at 298.15K 
HF Energy-498.516648
Nuclear repulsion energy45.447206
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)/cc-pCVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3186 3077        
2 A1 1433 1384        
3 A1 852 823        
4 B1 121 117        
5 B2 3334 3221        
6 B2 999 965        

Unscaled Zero Point Vibrational Energy (zpe) 4962.0 cm-1
Scaled (by 0.966) Zero Point Vibrational Energy (zpe) 4793.3 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)/cc-pCVTZ
ABC
9.25274 0.52952 0.50086

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.115
Cl2 0.000 0.000 0.584
H3 0.000 0.951 -1.619
H4 0.000 -0.951 -1.619

Atom - Atom Distances (Å)
  C1 Cl2 H3 H4
C11.69891.07621.0762
Cl21.69892.39972.3997
H31.07622.39971.9015
H41.07622.39971.9015

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 117.948 Br2 C1 H4 117.948
H3 C1 H4 124.105
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability