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

using model chemistry: CISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-953.957826
Energy at 298.15K-953.960333
HF Energy-953.606027
Nuclear repulsion energy133.029429
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/3-21G*
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 3212 3001 4.84      
2 A1 1571 1468 0.15      
3 A1 704 658 14.50      
4 A1 294 275 0.68      
5 A2 1264 1181 0.00      
6 B1 3285 3070 0.00      
7 B1 949 886 2.27      
8 B2 1382 1291 35.66      
9 B2 740 691 115.53      

Unscaled Zero Point Vibrational Energy (zpe) 6700.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 6260.8 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 CISD/3-21G*
ABC
1.04565 0.10799 0.09976

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.782
H2 -0.896 0.000 1.391
H3 0.896 0.000 1.391
Cl4 0.000 1.486 -0.220
Cl5 0.000 -1.486 -0.220

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08281.08281.79261.7926
H21.08281.79142.36762.3676
H31.08281.79142.36762.3676
Cl41.79262.36762.36762.9725
Cl51.79262.36762.36762.9725

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 111.625 H2 C1 Cl4 108.310
H2 C1 Cl5 108.310 H3 C1 Cl4 108.310
H3 C1 Cl5 108.310 Cl4 C1 Cl5 112.012
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability