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: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-957.136751
Energy at 298.15K-957.136212
HF Energy-956.711697
Nuclear repulsion energy116.043231
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 CCSD(T)/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 743 715        
2 A1 339 326        
3 B2 763 734        

Unscaled Zero Point Vibrational Energy (zpe) 922.3 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 887.4 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 CCSD(T)/6-31G*
ABC
1.64628 0.11962 0.11151

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.850
Cl2 0.000 1.420 -0.150
Cl3 0.000 -1.420 -0.150

Atom - Atom Distances (Å)
  C1 Cl2 Cl3
C11.73631.7363
Cl21.73632.8391
Cl31.73632.8391

picture of dichloromethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 109.681
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability