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

using model chemistry: CCSD/TZVP

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/TZVP
 hartrees
Energy at 0K-958.513339
Energy at 298.15K-958.515867
HF Energy-958.048947
Nuclear repulsion energy133.479162
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/TZVP
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 3174 3029 11.40      
2 A1 1493 1425 0.68      
3 A1 730 697 14.06      
4 A1 290 277 0.64      
5 A2 1205 1150 0.00      
6 B1 3255 3106 0.83      
7 B1 925 882 0.80      
8 B2 1352 1290 66.29      
9 B2 792 756 117.49      

Unscaled Zero Point Vibrational Energy (zpe) 6607.7 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 6306.4 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/TZVP
ABC
1.07677 0.10804 0.10007

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.895 0.000 1.376
H3 0.895 0.000 1.376
Cl4 0.000 1.486 -0.216
Cl5 0.000 -1.486 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08241.08241.78211.7821
H21.08241.79002.35492.3549
H31.08241.79002.35492.3549
Cl41.78212.35492.35492.9719
Cl51.78212.35492.35492.9719

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 111.552 H2 C1 Cl4 108.089
H2 C1 Cl5 108.089 H3 C1 Cl4 108.089
H3 C1 Cl5 108.089 Cl4 C1 Cl5 112.985
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability