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All results from a given calculation for CCl2 (dichloromethylene)

using model chemistry: MP2=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-957.110640
Energy at 298.15K-957.110144
HF Energy-956.712241
Nuclear repulsion energy117.309010
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 MP2=FULL/6-31G**
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 771 720 41.90      
2 A1 355 332 0.27      
3 B2 794 742 469.28      

Unscaled Zero Point Vibrational Energy (zpe) 959.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 896.9 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 MP2=FULL/6-31G**
ABC
1.70091 0.12196 0.11380

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.836
Cl2 0.000 1.406 -0.148
Cl3 0.000 -1.406 -0.148

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.71581.7158
Cl21.71582.8116
Cl31.71582.8116

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 110.038
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability