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

using model chemistry: CCSD(T)=FULL/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)=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-958.553710
Energy at 298.15K-958.556195
HF Energy-958.039785
Nuclear repulsion energy132.838061
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/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 3117 3117        
2 A1 1448 1448        
3 A1 709 709        
4 A1 282 282        
5 A2 1170 1170        
6 B1 3203 3203        
7 B1 898 898        
8 B2 1276 1276        
9 B2 755 755        

Unscaled Zero Point Vibrational Energy (zpe) 6428.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6428.6 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/daug-cc-pVDZ
ABC
1.04728 0.10761 0.09950

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.779
H2 -0.910 0.000 1.390
H3 0.910 0.000 1.390
Cl4 0.000 1.489 -0.219
Cl5 0.000 -1.489 -0.219

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09571.09571.79271.7927
H21.09571.82002.37352.3735
H31.09571.82002.37352.3735
Cl41.79272.37352.37352.9773
Cl51.79272.37352.37352.9773

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 112.299 H2 C1 Cl4 108.080
H2 C1 Cl5 108.080 H3 C1 Cl4 108.080
H3 C1 Cl5 108.080 Cl4 C1 Cl5 112.282
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability