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

using model chemistry: BLYP/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-31G*
 hartrees
Energy at 0K-959.635585
Energy at 298.15K-959.637965
HF Energy-959.635585
Nuclear repulsion energy131.100241
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 BLYP/6-31G*
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 3060 3035 9.48 95.41 0.10 0.18
2 A1 1445 1433 0.25 13.71 0.74 0.85
3 A1 666 660 13.82 13.95 0.11 0.20
4 A1 270 268 0.49 8.87 0.53 0.69
5 A2 1151 1142 0.00 13.71 0.75 0.86
6 B1 3139 3113 1.15 62.02 0.75 0.86
7 B1 884 877 2.23 4.30 0.75 0.86
8 B2 1274 1264 53.68 6.61 0.75 0.86
9 B2 664 659 177.09 3.67 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6275.9 cm-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 6225.0 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 BLYP/6-31G*
ABC
1.05432 0.10372 0.09622

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

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 1.388
H3 0.908 0.000 1.388
Cl4 0.000 1.517 -0.219
Cl5 0.000 -1.517 -0.219

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09481.09481.81361.8136
H21.09481.81552.38852.3885
H31.09481.81552.38852.3885
Cl41.81362.38852.38853.0332
Cl51.81362.38852.38853.0332

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 112.022 H2 C1 Cl4 107.851
H2 C1 Cl5 107.851 H3 C1 Cl4 107.851
H3 C1 Cl5 107.851 Cl4 C1 Cl5 113.492
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.413      
2 H 0.229      
3 H 0.229      
4 Cl -0.022      
5 Cl -0.022      


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 1.822 1.822
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.222 0.000 0.000
y 0.000 -33.915 0.000
z 0.000 0.000 -29.586
Traceless
 xyz
x 0.528 0.000 0.000
y 0.000 -3.511 0.000
z 0.000 0.000 2.983
Polar
3z2-r25.966
x2-y22.693
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.048 0.000 0.000
y 0.000 6.669 0.000
z 0.000 0.000 3.880


<r2> (average value of r2) Å2
<r2> 108.662
(<r2>)1/2 10.424