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

using model chemistry: M06-2X/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 M06-2X/aug-cc-pVDZ
 hartrees
Energy at 0K-959.661882
Energy at 298.15K-959.664379
HF Energy-959.661882
Nuclear repulsion energy133.977909
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 M06-2X/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 3149 3149 3.72 105.61 0.05 0.09
2 A1 1431 1431 0.24 5.74 0.69 0.82
3 A1 731 731 12.19 17.22 0.07 0.13
4 A1 285 285 0.50 3.99 0.43 0.60
5 A2 1163 1163 0.00 1.92 0.75 0.86
6 B1 3238 3238 1.12 49.79 0.75 0.86
7 B1 893 893 1.22 0.45 0.75 0.86
8 B2 1267 1267 35.09 0.00 0.75 0.86
9 B2 770 770 137.71 4.71 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6464.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6464.1 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 M06-2X/aug-cc-pVDZ
ABC
1.06108 0.10963 0.10134

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.774
H2 -0.906 0.000 1.380
H3 0.906 0.000 1.380
Cl4 0.000 1.475 -0.218
Cl5 0.000 -1.475 -0.218

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08991.08991.77741.7774
H21.08991.81232.35562.3556
H31.08991.81232.35562.3556
Cl41.77742.35562.35562.9496
Cl51.77742.35562.35562.9496

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 112.489 H2 C1 Cl4 108.068
H2 C1 Cl5 108.068 H3 C1 Cl4 108.068
H3 C1 Cl5 108.068 Cl4 C1 Cl5 112.140
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.113      
2 H -0.004      
3 H -0.004      
4 Cl 0.061      
5 Cl 0.061      


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 1.737 1.737
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.575 0.000 0.000
y 0.000 -34.061 0.000
z 0.000 0.000 -29.852
Traceless
 xyz
x 0.381 0.000 0.000
y 0.000 -3.348 0.000
z 0.000 0.000 2.966
Polar
3z2-r25.933
x2-y22.486
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.955 0.000 0.000
y 0.000 7.929 0.000
z 0.000 0.000 5.614


<r2> (average value of r2) Å2
<r2> 104.490
(<r2>)1/2 10.222