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=FULL/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 MP4=FULL/cc-pVDZ
 hartrees
Energy at 0K-958.505989
Energy at 298.15K-958.508487
HF Energy-958.031001
Nuclear repulsion energy133.075000
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=FULL/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 3131 3021        
2 A1 1462 1410        
3 A1 718 693        
4 A1 286 276        
5 A2 1175 1134        
6 B1 3215 3102        
7 B1 900 869        
8 B2 1292 1246        
9 B2 779 752        

Unscaled Zero Point Vibrational Energy (zpe) 6478.4 cm-1
Scaled (by 0.9651) Zero Point Vibrational Energy (zpe) 6252.3 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=FULL/cc-pVDZ
ABC
1.06309 0.10768 0.09969

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.770
H2 -0.907 0.000 1.390
H3 0.907 0.000 1.390
Cl4 0.000 1.488 -0.218
Cl5 0.000 -1.488 -0.218

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09891.09891.78601.7860
H21.09891.81412.37122.3712
H31.09891.81412.37122.3712
Cl41.78602.37122.37122.9765
Cl51.78602.37122.37122.9765

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 111.265 H2 C1 Cl4 108.186
H2 C1 Cl5 108.186 H3 C1 Cl4 108.186
H3 C1 Cl5 108.186 Cl4 C1 Cl5 112.871
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability