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

using model chemistry: CCD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/Def2TZVPP
 hartrees
Energy at 0K-958.654737
Energy at 298.15K-958.657266
HF Energy-958.063488
Nuclear repulsion energy134.631954
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 CCD/Def2TZVPP
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 3161 3161 7.67      
2 A1 1496 1496 0.00      
3 A1 740 740 12.32      
4 A1 291 291 0.51      
5 A2 1203 1203 0.00      
6 B1 3237 3237 0.03      
7 B1 918 918 1.17      
8 B2 1321 1321 42.92      
9 B2 805 805 111.03      

Unscaled Zero Point Vibrational Energy (zpe) 6585.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6585.4 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 CCD/Def2TZVPP
ABC
1.08214 0.11036 0.10210

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.765
H2 -0.893 0.000 1.375
H3 0.893 0.000 1.375
Cl4 0.000 1.470 -0.216
Cl5 0.000 -1.470 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08121.08121.76721.7672
H21.08121.78592.34262.3426
H31.08121.78592.34262.3426
Cl41.76722.34262.34262.9401
Cl51.76722.34262.34262.9401

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 111.364 H2 C1 Cl4 108.234
H2 C1 Cl5 108.234 H3 C1 Cl4 108.234
H3 C1 Cl5 108.234 Cl4 C1 Cl5 112.578
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability