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

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

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at CISD/cc-pCVTZ
 hartrees
Energy at 0K-498.854982
Energy at 298.15K 
HF Energy-498.516701
Nuclear repulsion energy45.608898
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 CISD/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 3262 3262 6.72      
2 A1 1473 1473 12.56      
3 A1 871 871 32.99      
4 B1 18 18 66.96      
5 B2 3413 3413 0.09      
6 B2 1027 1027 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 5031.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5031.7 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 CISD/cc-pCVTZ
ABC
9.36048 0.53288 0.50418

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -1.112
Cl2 0.000 0.000 0.582
H3 0.000 0.945 -1.613
H4 0.000 -0.945 -1.613

Atom - Atom Distances (Å)
  C1 Cl2 H3 H4
C11.69371.07021.0702
Cl21.69372.39042.3904
H31.07022.39041.8905
H41.07022.39041.8905

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 117.963 Br2 C1 H4 117.963
H3 C1 H4 124.075
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability