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

using model chemistry: QCISD(T)/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 QCISD(T)/Def2TZVPP
 hartrees
Energy at 0K-958.683046
Energy at 298.15K-958.685541
HF Energy-958.063352
Nuclear repulsion energy134.168360
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 QCISD(T)/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 3131 3131        
2 A1 1475 1475        
3 A1 722 722        
4 A1 284 284        
5 A2 1178 1178        
6 B1 3208 3208        
7 B1 903 903        
8 B2 1296 1296        
9 B2 774 774        

Unscaled Zero Point Vibrational Energy (zpe) 6485.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6485.4 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 QCISD(T)/Def2TZVPP
ABC
1.07435 0.10962 0.10140

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.768
H2 -0.896 0.000 1.377
H3 0.896 0.000 1.377
Cl4 0.000 1.475 -0.217
Cl5 0.000 -1.475 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08331.08331.77381.7738
H21.08331.79262.34922.3492
H31.08331.79262.34922.3492
Cl41.77382.34922.34922.9501
Cl51.77382.34922.34922.9501

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 111.659 H2 C1 Cl4 108.176
H2 C1 Cl5 108.176 H3 C1 Cl4 108.176
H3 C1 Cl5 108.176 Cl4 C1 Cl5 112.527
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability