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

using model chemistry: PBEPBEultrafine/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/6-311G*
 hartrees
Energy at 0K-959.302661
Energy at 298.15K-959.305094
HF Energy-959.302661
Nuclear repulsion energy132.663019
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 PBEPBEultrafine/6-311G*
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 3052 3020 12.68 96.71 0.08 0.14
2 A1 1422 1407 0.00 11.99 0.74 0.85
3 A1 690 683 11.65 11.54 0.11 0.20
4 A1 280 277 0.24 9.20 0.56 0.72
5 A2 1168 1156 0.00 9.75 0.75 0.86
6 B1 3130 3097 0.98 58.64 0.75 0.86
7 B1 886 877 5.67 2.97 0.75 0.86
8 B2 1280 1267 45.64 6.15 0.75 0.86
9 B2 699 692 187.27 3.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6302.8 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 6237.2 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 PBEPBEultrafine/6-311G*
ABC
1.07716 0.10637 0.09868

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.765
H2 -0.905 0.000 1.379
H3 0.905 0.000 1.379
Cl4 0.000 1.498 -0.216
Cl5 0.000 -1.498 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09341.09341.79021.7902
H21.09341.80982.36742.3674
H31.09341.80982.36742.3674
Cl41.79022.36742.36742.9950
Cl51.79022.36742.36742.9950

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 111.703 H2 C1 Cl4 107.915
H2 C1 Cl5 107.915 H3 C1 Cl4 107.915
H3 C1 Cl5 107.915 Cl4 C1 Cl5 113.543
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.580      
2 H 0.309      
3 H 0.309      
4 Cl -0.019      
5 Cl -0.019      


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 1.798 1.798
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.949 0.000 0.000
y 0.000 -34.598 0.000
z 0.000 0.000 -30.346
Traceless
 xyz
x 0.523 0.000 0.000
y 0.000 -3.451 0.000
z 0.000 0.000 2.928
Polar
3z2-r25.856
x2-y22.649
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.924 0.000 0.000
y 0.000 6.972 0.000
z 0.000 0.000 3.976


<r2> (average value of r2) Å2
<r2> 106.956
(<r2>)1/2 10.342