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

using model chemistry: QCISD/Sadlej_pVTZ

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/Sadlej_pVTZ
 hartrees
Energy at 0K-958.529330
Energy at 298.15K 
HF Energy-958.049285
Nuclear repulsion energy132.817521
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/Sadlej_pVTZ
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 3107 3107 6.08      
2 A1 1450 1450 0.04      
3 A1 722 722 11.57      
4 A1 285 285 0.52      
5 A2 1174 1174 0.00      
6 B1 3197 3197 0.10      
7 B1 896 896 0.66      
8 B2 1280 1280 45.57      
9 B2 785 785 122.09      

Unscaled Zero Point Vibrational Energy (zpe) 6447.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6447.5 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/Sadlej_pVTZ
ABC
1.04538 0.10766 0.09954

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.779
H2 -0.912 0.000 1.393
H3 0.912 0.000 1.393
Cl4 0.000 1.488 -0.219
Cl5 0.000 -1.488 -0.219

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09921.09921.79241.7924
H21.09921.82342.37652.3765
H31.09921.82342.37652.3765
Cl41.79242.37652.37652.9765
Cl51.79242.37652.37652.9765

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 112.071 H2 C1 Cl4 108.140
H2 C1 Cl5 108.140 H3 C1 Cl4 108.140
H3 C1 Cl5 108.140 Cl4 C1 Cl5 112.265
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability