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All results from a given calculation for CH2Cl2 (Methylene chloride)

using model chemistry: CCSD(T)/cc-pVQZ

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)/cc-pVQZ
 hartrees
Energy at 0K-958.755097
Energy at 298.15K-958.757603
HF Energy-958.088421
Nuclear repulsion energy134.396762
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)/cc-pVQZ
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 3128 3033        
2 A1 1475 1430        
3 A1 728 706        
4 A1 285 276        
5 A2 1182 1147        
6 B1 3207 3110        
7 B1 909 881        
8 B2 1293 1254        
9 B2 781 758        

Unscaled Zero Point Vibrational Energy (zpe) 6494.1 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 6297.3 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 CCSD(T)/cc-pVQZ
ABC
1.07351 0.11013 0.10184

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.769
H2 -0.897 0.000 1.377
H3 0.897 0.000 1.377
Cl4 0.000 1.472 -0.217
Cl5 0.000 -1.472 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08311.08311.77121.7712
H21.08311.79332.34692.3469
H31.08311.79332.34692.3469
Cl41.77122.34692.34692.9431
Cl51.77122.34692.34692.9431

picture of Methylene chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.761 H2 C1 Cl4 108.191
H2 C1 Cl5 108.191 H3 C1 Cl4 108.191
H3 C1 Cl5 108.191 Cl4 C1 Cl5 112.365
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability