return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CCl2 (dichloromethylene)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-956.809812
Energy at 298.15K-956.809066
HF Energy-956.621961
Nuclear repulsion energy107.993435
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/SDD
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 619 598 77.94      
2 A1 279 269 0.13      
3 B2 601 580 375.81      

Unscaled Zero Point Vibrational Energy (zpe) 749.3 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 723.3 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/SDD
ABC
1.38380 0.10428 0.09698

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.927
Cl2 0.000 1.520 -0.164
Cl3 0.000 -1.520 -0.164

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.87101.8710
Cl21.87103.0406
Cl31.87103.0406

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 108.693
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability