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All results from a given calculation for CCl2 (dichloromethylene)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-957.150627
Energy at 298.15K-957.150121
HF Energy-956.763442
Nuclear repulsion energy116.499108
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/cc-pVDZ
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 764 728 40.37      
2 A1 346 330 0.28      
3 B2 785 747 443.72      

Unscaled Zero Point Vibrational Energy (zpe) 947.3 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 902.3 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 MP2/cc-pVDZ
ABC
1.64284 0.12083 0.11255

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.851
Cl2 0.000 1.412 -0.150
Cl3 0.000 -1.412 -0.150

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.73111.7311
Cl21.73112.8248
Cl31.73112.8248

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 109.353
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability