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

using model chemistry: wB97X-D/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-959.749598
Energy at 298.15K 
HF Energy-959.749598
Nuclear repulsion energy134.347007
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/cc-pCVTZ
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 286 286 0.54 5.18 0.51 0.67
2 A1 729 729 12.71 12.15 0.08 0.15
3 A1 1474 1474 0.20 7.82 0.74 0.85
4 A1 3134 3134 6.81 99.80 0.06 0.11
5 A2 1187 1187 0.00 4.37 0.75 0.86
6 B1 909 909 1.40 1.25 0.75 0.86
7 B1 3213 3213 0.02 50.15 0.75 0.86
8 B2 774 774 134.10 4.53 0.75 0.86
9 B2 1301 1301 38.57 0.80 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6503.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6503.3 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/cc-pCVTZ
ABC
1.08388 0.10970 0.10156

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.764
H2 -0.895 0.000 1.373
H3 0.895 0.000 1.373
Cl4 0.000 1.474 -0.216
Cl5 0.000 -1.474 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08271.08271.77021.7702
H21.08271.79062.34502.3450
H31.08271.79062.34502.3450
Cl41.77022.34502.34502.9490
Cl51.77022.34502.34502.9490

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 111.564 H2 C1 Cl4 108.131
H2 C1 Cl5 108.131 H3 C1 Cl4 108.131
H3 C1 Cl5 108.131 Cl4 C1 Cl5 112.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.090      
2 H 0.142      
3 H 0.142      
4 Cl -0.097      
5 Cl -0.097      


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 1.708 1.708
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.044 0.000 0.000
y 0.000 -33.595 0.000
z 0.000 0.000 -29.447
Traceless
 xyz
x 0.477 0.000 0.000
y 0.000 -3.350 0.000
z 0.000 0.000 2.873
Polar
3z2-r25.745
x2-y22.552
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.883 0.000 0.000
y 0.000 7.099 0.000
z 0.000 0.000 4.705


<r2> (average value of r2) Å2
<r2> 103.963
(<r2>)1/2 10.196