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

using model chemistry: B3LYP/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/TZVP
 hartrees
Energy at 0K-959.763396
Energy at 298.15K-959.765849
HF Energy-959.763396
Nuclear repulsion energy132.512086
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 B3LYP/TZVP
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 3129 3021 8.43 101.97 0.08 0.14
2 A1 1463 1412 0.06 13.11 0.72 0.83
3 A1 694 670 15.11 12.81 0.13 0.22
4 A1 278 268 0.53 8.06 0.55 0.71
5 A2 1171 1130 0.00 7.54 0.75 0.86
6 B1 3211 3100 0.10 57.05 0.75 0.86
7 B1 899 868 1.69 3.06 0.75 0.86
8 B2 1297 1252 55.78 4.65 0.75 0.86
9 B2 714 689 164.06 7.20 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6427.9 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 6205.5 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 B3LYP/TZVP
ABC
1.07023 0.10616 0.09841

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.771
H2 -0.898 0.000 1.376
H3 0.898 0.000 1.376
Cl4 0.000 1.499 -0.217
Cl5 0.000 -1.499 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08281.08281.79541.7954
H21.08281.79662.36452.3645
H31.08281.79662.36452.3645
Cl41.79542.36452.36452.9982
Cl51.79542.36452.36452.9982

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 107.895
H2 C1 Cl5 107.895 H3 C1 Cl4 107.895
H3 C1 Cl5 107.895 Cl4 C1 Cl5 113.219
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.184      
2 H 0.178      
3 H 0.178      
4 Cl -0.086      
5 Cl -0.086      


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 1.835 1.835
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.440 0.000 0.000
y 0.000 -34.256 0.000
z 0.000 0.000 -29.816
Traceless
 xyz
x 0.596 0.000 0.000
y 0.000 -3.628 0.000
z 0.000 0.000 3.033
Polar
3z2-r26.065
x2-y22.816
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.384 0.000 0.000
y 0.000 6.801 0.000
z 0.000 0.000 4.245


<r2> (average value of r2) Å2
<r2> 106.859
(<r2>)1/2 10.337