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

using model chemistry: BLYP/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 BLYP/cc-pVDZ
 hartrees
Energy at 0K-959.677950
Energy at 298.15K-959.680317
HF Energy-959.677950
Nuclear repulsion energy130.949163
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/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 3029 3034 9.20 110.14 0.07 0.13
2 A1 1383 1385 0.15 10.68 0.74 0.85
3 A1 661 662 13.34 12.76 0.10 0.19
4 A1 265 266 0.39 8.98 0.54 0.70
5 A2 1104 1106 0.00 9.64 0.75 0.86
6 B1 3116 3121 0.56 62.41 0.75 0.86
7 B1 855 856 1.53 3.24 0.75 0.86
8 B2 1217 1219 42.71 2.83 0.75 0.86
9 B2 663 664 169.27 3.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6146.3 cm-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 6156.1 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/cc-pVDZ
ABC
1.04870 0.10361 0.09611

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.778
H2 -0.916 0.000 1.390
H3 0.916 0.000 1.390
Cl4 0.000 1.517 -0.219
Cl5 0.000 -1.517 -0.219

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.10191.10191.81531.8153
H21.10191.83142.39392.3939
H31.10191.83142.39392.3939
Cl41.81532.39392.39393.0346
Cl51.81532.39392.39393.0346

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 112.412 H2 C1 Cl4 107.778
H2 C1 Cl5 107.778 H3 C1 Cl4 107.778
H3 C1 Cl5 107.778 Cl4 C1 Cl5 113.408
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.055      
2 H 0.104      
3 H 0.104      
4 Cl -0.077      
5 Cl -0.077      


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 1.646 1.646
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.068 0.000 0.000
y 0.000 -33.380 0.000
z 0.000 0.000 -29.524
Traceless
 xyz
x 0.384 0.000 0.000
y 0.000 -3.084 0.000
z 0.000 0.000 2.700
Polar
3z2-r25.400
x2-y22.312
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.001 0.000 0.000
y 0.000 6.745 0.000
z 0.000 0.000 3.962


<r2> (average value of r2) Å2
<r2> 108.638
(<r2>)1/2 10.423