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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-958.522005
Energy at 298.15K-958.524534
HF Energy-958.046071
Nuclear repulsion energy133.676753
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 3136 3025        
2 A1 1469 1417        
3 A1 729 703        
4 A1 295 285        
5 A2 1214 1171        
6 B1 3207 3094        
7 B1 915 883        
8 B2 1345 1297        
9 B2 787 759        

Unscaled Zero Point Vibrational Energy (zpe) 6548.1 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 6316.9 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
1.08066 0.10838 0.10041

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 0.764
H2 -0.898 0.000 1.379
H3 0.898 0.000 1.379
Cl4 0.000 1.483 -0.216
Cl5 0.000 -1.483 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08841.08841.77781.7778
H21.08841.79622.35582.3558
H31.08841.79622.35582.3558
Cl41.77782.35582.35582.9670
Cl51.77782.35582.35582.9670

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 111.219 H2 C1 Cl4 108.136
H2 C1 Cl5 108.136 H3 C1 Cl4 108.136
H3 C1 Cl5 108.136 Cl4 C1 Cl5 113.117
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability