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

using model chemistry: CCD/aug-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 CCD/aug-cc-pVDZ
 hartrees
Energy at 0K-958.516110
Energy at 298.15K-958.518627
HF Energy-958.039215
Nuclear repulsion energy133.212423
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 CCD/aug-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 3142 3031 6.78      
2 A1 1459 1408 0.00      
3 A1 726 701 11.39      
4 A1 290 279 0.50      
5 A2 1186 1144 0.00      
6 B1 3225 3111 0.04      
7 B1 909 877 0.90      
8 B2 1298 1252 41.54      
9 B2 787 759 116.03      

Unscaled Zero Point Vibrational Energy (zpe) 6511.6 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 6280.4 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 CCD/aug-cc-pVDZ
ABC
1.05373 0.10823 0.10009

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.776
H2 -0.909 0.000 1.388
H3 0.909 0.000 1.388
Cl4 0.000 1.484 -0.219
Cl5 0.000 -1.484 -0.219

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09511.09511.78691.7869
H21.09511.81702.36832.3683
H31.09511.81702.36832.3683
Cl41.78692.36832.36832.9687
Cl51.78692.36832.36832.9687

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 112.121 H2 C1 Cl4 108.110
H2 C1 Cl5 108.110 H3 C1 Cl4 108.110
H3 C1 Cl5 108.110 Cl4 C1 Cl5 112.337
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability