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

using model chemistry: CCSD(T)/daug-cc-pVDZ

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)/daug-cc-pVDZ
 hartrees
Energy at 0K-958.537037
Energy at 298.15K-958.539522
HF Energy-958.039685
Nuclear repulsion energy132.720072
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)/daug-cc-pVDZ
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 3112 3112        
2 A1 1445 1445        
3 A1 709 709        
4 A1 283 283        
5 A2 1169 1169        
6 B1 3198 3198        
7 B1 899 899        
8 B2 1275 1275        
9 B2 754 754        

Unscaled Zero Point Vibrational Energy (zpe) 6421.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6421.0 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)/daug-cc-pVDZ
ABC
1.04525 0.10742 0.09933

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.780
H2 -0.911 0.000 1.391
H3 0.911 0.000 1.391
Cl4 0.000 1.490 -0.220
Cl5 0.000 -1.490 -0.220

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09671.09671.79431.7943
H21.09671.82232.37552.3755
H31.09671.82232.37552.3755
Cl41.79432.37552.37552.9799
Cl51.79432.37552.37552.9799

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 112.361 H2 C1 Cl4 108.067
H2 C1 Cl5 108.067 H3 C1 Cl4 108.067
H3 C1 Cl5 108.067 Cl4 C1 Cl5 112.272
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability