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

using model chemistry: CCSD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-958.508339
Energy at 298.15K-958.510889
HF Energy-958.046188
Nuclear repulsion energy134.020763
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/6-311G**
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 3157 3157 13.85      
2 A1 1483 1483 0.63      
3 A1 741 741 12.05      
4 A1 299 299 0.33      
5 A2 1228 1228 0.00      
6 B1 3228 3228 1.66      
7 B1 925 925 2.72      
8 B2 1359 1359 59.13      
9 B2 807 807 124.60      

Unscaled Zero Point Vibrational Energy (zpe) 6613.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6613.8 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/6-311G**
ABC
1.08512 0.10899 0.10096

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.762
H2 -0.896 0.000 1.377
H3 0.896 0.000 1.377
Cl4 0.000 1.479 -0.215
Cl5 0.000 -1.479 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08671.08671.77301.7730
H21.08671.79172.35102.3510
H31.08671.79172.35102.3510
Cl41.77302.35102.35102.9586
Cl51.77302.35102.35102.9586

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 111.048 H2 C1 Cl4 108.183
H2 C1 Cl5 108.183 H3 C1 Cl4 108.183
H3 C1 Cl5 108.183 Cl4 C1 Cl5 113.093
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability