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

using model chemistry: MP3=FULL/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-958.535632
Energy at 298.15K-958.538148
HF Energy-958.040094
Nuclear repulsion energy133.263291
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 MP3=FULL/daug-cc-pVDZ
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 3168 3168 5.70      
2 A1 1467 1467 0.00      
3 A1 726 726 11.70      
4 A1 288 288 0.51      
5 A2 1191 1191 0.00      
6 B1 3252 3252 0.10      
7 B1 911 911 0.79      
8 B2 1298 1298 41.79      
9 B2 780 780 121.09      

Unscaled Zero Point Vibrational Energy (zpe) 6540.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6540.8 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 MP3=FULL/daug-cc-pVDZ
ABC
1.05591 0.10825 0.10012

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.776
H2 -0.906 0.000 1.385
H3 0.906 0.000 1.385
Cl4 0.000 1.484 -0.218
Cl5 0.000 -1.484 -0.218

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09191.09191.78651.7865
H21.09191.81232.36552.3655
H31.09191.81232.36552.3655
Cl41.78652.36552.36552.9685
Cl51.78652.36552.36552.9685

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 112.167 H2 C1 Cl4 108.094
H2 C1 Cl5 108.094 H3 C1 Cl4 108.094
H3 C1 Cl5 108.094 Cl4 C1 Cl5 112.358
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability