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All results from a given calculation for CCl2 (dichloromethylene)

using model chemistry: wB97X-D/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-958.393559
Energy at 298.15K-958.393029
HF Energy-958.393559
Nuclear repulsion energy116.484499
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 wB97X-D/6-311G**
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 744 711 45.55      
2 A1 341 327 0.50      
3 B2 754 721 457.37      

Unscaled Zero Point Vibrational Energy (zpe) 919.4 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 879.4 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 wB97X-D/6-311G**
ABC
1.65464 0.12060 0.11241

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.840
Cl2 0.000 1.412 -0.148
Cl3 0.000 -1.412 -0.148

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.72371.7237
Cl21.72372.8243
Cl31.72372.8243

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 110.019
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability