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

using model chemistry: QCISD(T)=FULL/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)=FULL/Def2TZVPP
 hartrees
Energy at 0K-959.027936
Energy at 298.15K-959.030435
HF Energy-958.063454
Nuclear repulsion energy134.386215
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 QCISD(T)=FULL/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3130 3130        
2 A1 1478 1478        
3 A1 725 725        
4 A1 285 285        
5 A2 1182 1182        
6 B1 3206 3206        
7 B1 903 903        
8 B2 1297 1297        
9 B2 779 779        

Unscaled Zero Point Vibrational Energy (zpe) 6492.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6492.2 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 QCISD(T)=FULL/Def2TZVPP
ABC
1.07895 0.10991 0.10169

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.894 0.000 1.374
H3 0.894 0.000 1.374
Cl4 0.000 1.473 -0.216
Cl5 0.000 -1.473 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08121.08121.77091.7709
H21.08121.78892.34502.3450
H31.08121.78892.34502.3450
Cl41.77092.34502.34502.9462
Cl51.77092.34502.34502.9462

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 111.648 H2 C1 Cl4 108.167
H2 C1 Cl5 108.167 H3 C1 Cl4 108.167
H3 C1 Cl5 108.167 Cl4 C1 Cl5 112.573
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability