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

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-953.956522
Energy at 298.15K-953.959035
HF Energy-953.606052
Nuclear repulsion energy133.117563
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 CID/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 3218 2994 4.81      
2 A1 1574 1464 0.17      
3 A1 708 659 14.49      
4 A1 295 275 0.69      
5 A2 1266 1178 0.00      
6 B1 3290 3062 0.00      
7 B1 951 884 2.27      
8 B2 1385 1289 35.09      
9 B2 746 694 113.55      

Unscaled Zero Point Vibrational Energy (zpe) 6716.3 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 6249.5 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 CID/3-21G*
ABC
1.04719 0.10813 0.09989

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.782
H2 -0.895 0.000 1.390
H3 0.895 0.000 1.390
Cl4 0.000 1.485 -0.220
Cl5 0.000 -1.485 -0.220

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08261.08261.79131.7913
H21.08261.79052.36632.3663
H31.08261.79052.36632.3663
Cl41.79132.36632.36632.9705
Cl51.79132.36632.36632.9705

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 111.577 H2 C1 Cl4 108.319
H2 C1 Cl5 108.319 H3 C1 Cl4 108.319
H3 C1 Cl5 108.319 Cl4 C1 Cl5 112.026
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability