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

using model chemistry: CCSD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-958.426962
Energy at 298.15K-958.429510
HF Energy-957.988077
Nuclear repulsion energy134.084568
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/6-31G**
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 3199 2984 11.74      
2 A1 1527 1424 0.37      
3 A1 745 694 13.24      
4 A1 297 277 0.71      
5 A2 1238 1154 0.00      
6 B1 3278 3057 1.43      
7 B1 941 877 1.13      
8 B2 1368 1275 56.22      
9 B2 811 756 112.95      

Unscaled Zero Point Vibrational Energy (zpe) 6701.5 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 6249.8 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/6-31G**
ABC
1.08572 0.10909 0.10104

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.762
H2 -0.892 0.000 1.377
H3 0.892 0.000 1.377
Cl4 0.000 1.479 -0.216
Cl5 0.000 -1.479 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08341.08341.77271.7727
H21.08341.78362.34922.3492
H31.08341.78362.34922.3492
Cl41.77272.34922.34922.9574
Cl51.77272.34922.34922.9574

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 110.805 H2 C1 Cl4 108.249
H2 C1 Cl5 108.249 H3 C1 Cl4 108.249
H3 C1 Cl5 108.249 Cl4 C1 Cl5 113.059
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability