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

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K-0.028493
HF Energy-0.028493
Nuclear repulsion energy55.753576
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 PM6
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 2687 2855 69.43      
2 A1 1244 1322 8.15      
3 A1 762 809 25.18      
4 A1 289 307 0.96      
5 A2 1062 1128 0.00      
6 B1 2630 2794 114.24      
7 B1 870 924 7.48      
8 B2 1212 1287 12.08      
9 B2 796 845 215.31      

Unscaled Zero Point Vibrational Energy (zpe) 5775.3 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 6135.6 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 PM6
ABC
0.98081 0.11634 0.10620

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.809
H2 -0.913 0.000 1.437
H3 0.913 0.000 1.437
Cl4 0.000 1.431 -0.227
Cl5 0.000 -1.431 -0.227

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.10791.10791.76701.7670
H21.10791.82512.37752.3775
H31.10791.82512.37752.3775
Cl41.76702.37752.37752.8621
Cl51.76702.37752.37752.8621

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 110.909 H2 C1 Cl4 109.430
H2 C1 Cl5 109.430 H3 C1 Cl4 109.430
H3 C1 Cl5 109.430 Cl4 C1 Cl5 108.165
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability