return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP4/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 MP4/TZVP
 hartrees
Energy at 0K-958.526525
Energy at 298.15K-958.529030
HF Energy-958.048802
Nuclear repulsion energy133.116292
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 MP4/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 3150 3033        
2 A1 1477 1422        
3 A1 717 691        
4 A1 286 275        
5 A2 1188 1144        
6 B1 3234 3114        
7 B1 915 881        
8 B2 1338 1288        
9 B2 774 746        

Unscaled Zero Point Vibrational Energy (zpe) 6539.3 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 6296.7 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 MP4/TZVP
ABC
1.07316 0.10737 0.09947

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.769
H2 -0.898 0.000 1.378
H3 0.898 0.000 1.378
Cl4 0.000 1.491 -0.217
Cl5 0.000 -1.491 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08461.08461.78691.7869
H21.08461.79522.35992.3599
H31.08461.79522.35992.3599
Cl41.78692.35992.35992.9811
Cl51.78692.35992.35992.9811

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 111.707 H2 C1 Cl4 108.034
H2 C1 Cl5 108.034 H3 C1 Cl4 108.034
H3 C1 Cl5 108.034 Cl4 C1 Cl5 113.056
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability