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

using model chemistry: CCD/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 CCD/TZVP
 hartrees
Energy at 0K-958.510593
Energy at 298.15K-958.513131
HF Energy-958.048971
Nuclear repulsion energy133.651368
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 CCD/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 3178 3013 11.43      
2 A1 1497 1420 0.60      
3 A1 736 698 13.98      
4 A1 292 277 0.67      
5 A2 1211 1148 0.00      
6 B1 3259 3089 0.88      
7 B1 927 879 0.81      
8 B2 1359 1289 65.09      
9 B2 805 763 111.44      

Unscaled Zero Point Vibrational Energy (zpe) 6632.7 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 6287.8 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 CCD/TZVP
ABC
1.07960 0.10833 0.10033

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.766
H2 -0.894 0.000 1.376
H3 0.894 0.000 1.376
Cl4 0.000 1.484 -0.216
Cl5 0.000 -1.484 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08241.08241.77941.7794
H21.08241.78772.35302.3530
H31.08241.78772.35302.3530
Cl41.77942.35302.35302.9679
Cl51.77942.35302.35302.9679

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 111.347 H2 C1 Cl4 108.131
H2 C1 Cl5 108.131 H3 C1 Cl4 108.131
H3 C1 Cl5 108.131 Cl4 C1 Cl5 113.012
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability