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

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-958.441785
Energy at 298.15K-958.444358
HF Energy-958.043038
Nuclear repulsion energy134.397531
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 CISD/6-311G*
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 3218 2977 12.86      
2 A1 1533 1418 0.09      
3 A1 755 698 13.94      
4 A1 305 282 0.39      
5 A2 1266 1172 0.00      
6 B1 3294 3048 0.96      
7 B1 952 881 3.56      
8 B2 1397 1292 56.90      
9 B2 823 762 136.22      

Unscaled Zero Point Vibrational Energy (zpe) 6770.9 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 6265.1 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 CISD/6-311G*
ABC
1.08991 0.10963 0.10153

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.761
H2 -0.892 0.000 1.372
H3 0.892 0.000 1.372
Cl4 0.000 1.475 -0.215
Cl5 0.000 -1.475 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08111.08111.76881.7688
H21.08111.78362.34322.3432
H31.08111.78362.34322.3432
Cl41.76882.34322.34322.9501
Cl51.76882.34322.34322.9501

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 111.154 H2 C1 Cl4 108.178
H2 C1 Cl5 108.178 H3 C1 Cl4 108.178
H3 C1 Cl5 108.178 Cl4 C1 Cl5 113.009
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability