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

using model chemistry: CCSD(T)/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 CCSD(T)/6-311G*
 hartrees
Energy at 0K-958.505608
Energy at 298.15K-958.508130
HF Energy-958.042670
Nuclear repulsion energy133.565391
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)/6-311G*
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 3117 3001        
2 A1 1483 1428        
3 A1 725 698        
4 A1 295 283        
5 A2 1225 1179        
6 B1 3193 3074        
7 B1 924 890        
8 B2 1354 1303        
9 B2 781 752        

Unscaled Zero Point Vibrational Energy (zpe) 6548.2 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 6303.3 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)/6-311G*
ABC
1.07696 0.10825 0.10027

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.766
H2 -0.899 0.000 1.380
H3 0.899 0.000 1.380
Cl4 0.000 1.484 -0.216
Cl5 0.000 -1.484 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08911.08911.77971.7797
H21.08911.79872.35792.3579
H31.08911.79872.35792.3579
Cl41.77972.35792.35792.9687
Cl51.77972.35792.35792.9687

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 111.337 H2 C1 Cl4 108.128
H2 C1 Cl5 108.128 H3 C1 Cl4 108.128
H3 C1 Cl5 108.128 Cl4 C1 Cl5 113.035
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability