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

using model chemistry: MP4=FULL/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-958.776211
Energy at 298.15K-958.778719
HF Energy-958.077652
Nuclear repulsion energy134.261291
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-pVTZ
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 3147 3030        
2 A1 1483 1428        
3 A1 726 699        
4 A1 285 274        
5 A2 1186 1142        
6 B1 3202 3083        
7 B1 906 872        
8 B2 1296 1248        
9 B2 782 753        

Unscaled Zero Point Vibrational Energy (zpe) 6505.8 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 6264.4 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-pVTZ
ABC
1.07935 0.10961 0.10143

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.893 0.000 1.373
H3 0.893 0.000 1.373
Cl4 0.000 1.475 -0.216
Cl5 0.000 -1.475 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07951.07951.77271.7727
H21.07951.78642.34522.3452
H31.07951.78642.34522.3452
Cl41.77272.34522.34522.9503
Cl51.77272.34522.34522.9503

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 111.670 H2 C1 Cl4 108.146
H2 C1 Cl5 108.146 H3 C1 Cl4 108.146
H3 C1 Cl5 108.146 Cl4 C1 Cl5 112.635
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability