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

using model chemistry: CCSD(T)=FULL/aug-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)=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-958.550004
Energy at 298.15K-958.552486
HF Energy-958.039023
Nuclear repulsion energy132.861096
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)=FULL/aug-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 3120 3030        
2 A1 1443 1401        
3 A1 708 688        
4 A1 283 275        
5 A2 1167 1133        
6 B1 3205 3113        
7 B1 894 869        
8 B2 1273 1237        
9 B2 754 732        

Unscaled Zero Point Vibrational Energy (zpe) 6424.0 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 6239.0 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)=FULL/aug-cc-pVDZ
ABC
1.04626 0.10769 0.09957

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-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 1.389
H3 0.911 0.000 1.389
Cl4 0.000 1.488 -0.219
Cl5 0.000 -1.488 -0.219

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09611.09611.79261.7926
H21.09611.82252.37332.3733
H31.09611.82252.37332.3733
Cl41.79262.37332.37332.9761
Cl51.79262.37332.37332.9761

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 112.475 H2 C1 Cl4 108.052
H2 C1 Cl5 108.052 H3 C1 Cl4 108.052
H3 C1 Cl5 108.052 Cl4 C1 Cl5 112.223
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability