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

using model chemistry: CCSD=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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-958.534048
Energy at 298.15K-958.536554
HF Energy-958.039243
Nuclear repulsion energy133.216112
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=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 3143 3143 6.91      
2 A1 1457 1457 0.01      
3 A1 721 721 11.29      
4 A1 288 288 0.48      
5 A2 1182 1182 0.00      
6 B1 3226 3226 0.04      
7 B1 905 905 0.91      
8 B2 1291 1291 41.90      
9 B2 776 776 120.84      

Unscaled Zero Point Vibrational Energy (zpe) 6494.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6494.3 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=FULL/aug-cc-pVDZ
ABC
1.05250 0.10827 0.10011

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.777
H2 -0.908 0.000 1.387
H3 0.908 0.000 1.387
Cl4 0.000 1.484 -0.219
Cl5 0.000 -1.484 -0.219

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09421.09421.78731.7873
H21.09421.81702.36782.3678
H31.09421.81702.36782.3678
Cl41.78732.36782.36782.9682
Cl51.78732.36782.36782.9682

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 112.250 H2 C1 Cl4 108.095
H2 C1 Cl5 108.095 H3 C1 Cl4 108.095
H3 C1 Cl5 108.095 Cl4 C1 Cl5 112.270
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability