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

using model chemistry: M06-2X/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at M06-2X/6-31+G**
 hartrees
Energy at 0K-959.611726
Energy at 298.15K-959.614236
HF Energy-959.611726
Nuclear repulsion energy134.020890
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 M06-2X/6-31+G**
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 3159 3008 5.60 100.86 0.09 0.16
2 A1 1476 1405 0.00 10.42 0.74 0.85
3 A1 733 698 14.83 15.92 0.08 0.16
4 A1 289 275 0.65 5.48 0.55 0.71
5 A2 1199 1141 0.00 10.81 0.75 0.86
6 B1 3240 3085 0.16 64.94 0.75 0.86
7 B1 912 869 1.41 2.22 0.75 0.86
8 B2 1320 1257 54.60 4.56 0.75 0.86
9 B2 779 742 149.58 6.34 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6552.6 cm-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 6239.4 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 M06-2X/6-31+G**
ABC
1.07636 0.10925 0.10111

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.898 0.000 1.378
H3 0.898 0.000 1.378
Cl4 0.000 1.478 -0.216
Cl5 0.000 -1.478 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08651.08651.77461.7746
H21.08651.79602.35212.3521
H31.08651.79602.35212.3521
Cl41.77462.35212.35212.9551
Cl51.77462.35212.35212.9551

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 111.476 H2 C1 Cl4 108.169
H2 C1 Cl5 108.169 H3 C1 Cl4 108.169
H3 C1 Cl5 108.169 Cl4 C1 Cl5 112.732
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.509      
2 H 0.245      
3 H 0.245      
4 Cl 0.010      
5 Cl 0.010      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 1.912 1.912
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.609 0.000 0.000
y 0.000 -34.525 0.000
z 0.000 0.000 -29.931
Traceless
 xyz
x 0.619 0.000 0.000
y 0.000 -3.755 0.000
z 0.000 0.000 3.136
Polar
3z2-r26.272
x2-y22.916
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.885 0.000 0.000
y 0.000 6.834 0.000
z 0.000 0.000 4.551


<r2> (average value of r2) Å2
<r2> 104.756
(<r2>)1/2 10.235