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

using model chemistry: wB97X-D/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 wB97X-D/6-311G**
 hartrees
Energy at 0K-959.714723
Energy at 298.15K-959.717239
HF Energy-959.714723
Nuclear repulsion energy133.750093
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 wB97X-D/6-311G**
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 3139 3002 10.36 94.58 0.07 0.14
2 A1 1465 1402 0.00 11.41 0.73 0.84
3 A1 727 696 13.95 11.89 0.12 0.21
4 A1 293 281 0.37 7.42 0.58 0.73
5 A2 1202 1149 0.00 8.85 0.75 0.86
6 B1 3219 3079 0.25 54.22 0.75 0.86
7 B1 909 870 4.13 2.61 0.75 0.86
8 B2 1321 1264 50.68 3.18 0.75 0.86
9 B2 771 738 158.71 5.77 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6523.1 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 6239.3 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 wB97X-D/6-311G**
ABC
1.08250 0.10847 0.10050

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.764
H2 -0.898 0.000 1.374
H3 0.898 0.000 1.374
Cl4 0.000 1.483 -0.216
Cl5 0.000 -1.483 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08501.08501.77741.7774
H21.08501.79522.35182.3518
H31.08501.79522.35182.3518
Cl41.77742.35182.35182.9657
Cl51.77742.35182.35182.9657

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 111.636 H2 C1 Cl4 108.044
H2 C1 Cl5 108.044 H3 C1 Cl4 108.044
H3 C1 Cl5 108.044 Cl4 C1 Cl5 113.084
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.348      
2 H 0.220      
3 H 0.220      
4 Cl -0.046      
5 Cl -0.046      


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 1.879 1.879
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.727 0.000 0.000
y 0.000 -34.571 0.000
z 0.000 0.000 -30.088
Traceless
 xyz
x 0.603 0.000 0.000
y 0.000 -3.664 0.000
z 0.000 0.000 3.061
Polar
3z2-r26.122
x2-y22.844
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.866 0.000 0.000
y 0.000 6.570 0.000
z 0.000 0.000 3.898


<r2> (average value of r2) Å2
<r2> 105.302
(<r2>)1/2 10.262