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

using model chemistry: CCSD/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 CCSD/Def2TZVPP
 hartrees
Energy at 0K-958.657249
Energy at 298.15K-958.659770
HF Energy-958.063473
Nuclear repulsion energy134.525885
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 CCSD/Def2TZVPP
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 3157 3157 7.89      
2 A1 1493 1493 0.00      
3 A1 735 735 12.32      
4 A1 289 289 0.50      
5 A2 1198 1198 0.00      
6 B1 3231 3231 0.05      
7 B1 916 916 1.16      
8 B2 1317 1317 43.46      
9 B2 796 796 114.91      

Unscaled Zero Point Vibrational Energy (zpe) 6565.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6565.8 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 CCSD/Def2TZVPP
ABC
1.08119 0.11016 0.10192

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.765
H2 -0.893 0.000 1.375
H3 0.893 0.000 1.375
Cl4 0.000 1.471 -0.216
Cl5 0.000 -1.471 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08141.08141.76861.7686
H21.08141.78662.34382.3438
H31.08141.78662.34382.3438
Cl41.76862.34382.34382.9428
Cl51.76862.34382.34382.9428

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 111.399 H2 C1 Cl4 108.221
H2 C1 Cl5 108.221 H3 C1 Cl4 108.221
H3 C1 Cl5 108.221 Cl4 C1 Cl5 112.598
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability