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

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYPultrafine/aug-cc-pVDZ
 hartrees
Energy at 0K-959.750315
Energy at 298.15K-959.752766
HF Energy-959.750315
Nuclear repulsion energy132.663618
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 B3LYPultrafine/aug-cc-pVDZ
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 3120 3028 5.40 102.53 0.05 0.09
2 A1 1420 1378 0.07 6.52 0.68 0.81
3 A1 699 678 11.74 17.92 0.07 0.13
4 A1 278 270 0.41 4.53 0.42 0.59
5 A2 1148 1114 0.00 1.76 0.75 0.86
6 B1 3210 3115 0.33 50.70 0.75 0.86
7 B1 888 861 1.31 0.49 0.75 0.86
8 B2 1257 1220 37.69 0.01 0.75 0.86
9 B2 720 698 154.44 4.19 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6369.7 cm-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 6181.2 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 B3LYPultrafine/aug-cc-pVDZ
ABC
1.05715 0.10692 0.09900

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.776
H2 -0.908 0.000 1.381
H3 0.908 0.000 1.381
Cl4 0.000 1.494 -0.218
Cl5 0.000 -1.494 -0.218

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09131.09131.79421.7942
H21.09131.81612.36942.3694
H31.09131.81612.36942.3694
Cl41.79422.36942.36942.9870
Cl51.79422.36942.36942.9870

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 112.620 H2 C1 Cl4 107.902
H2 C1 Cl5 107.902 H3 C1 Cl4 107.902
H3 C1 Cl5 107.902 Cl4 C1 Cl5 112.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.069      
2 H -0.032      
3 H -0.032      
4 Cl -0.003      
5 Cl -0.003      


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 1.721 1.721
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.689 0.000 0.000
y 0.000 -34.304 0.000
z 0.000 0.000 -30.006
Traceless
 xyz
x 0.466 0.000 0.000
y 0.000 -3.456 0.000
z 0.000 0.000 2.990
Polar
3z2-r25.980
x2-y22.615
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.071 0.000 0.000
y 0.000 8.259 0.000
z 0.000 0.000 5.730


<r2> (average value of r2) Å2
<r2> 106.524
(<r2>)1/2 10.321