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

using model chemistry: B97D3/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 B97D3/cc-pVDZ
 hartrees
Energy at 0K-959.742730
Energy at 298.15K-959.745134
HF Energy-959.742730
Nuclear repulsion energy132.221636
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 B97D3/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 3056 3030 11.54 110.99 0.07 0.12
2 A1 1400 1389 0.11 10.00 0.74 0.85
3 A1 675 670 14.55 12.14 0.10 0.19
4 A1 275 273 0.40 8.55 0.54 0.70
5 A2 1127 1117 0.00 9.17 0.75 0.86
6 B1 3146 3119 0.85 61.86 0.75 0.86
7 B1 871 864 1.47 2.97 0.75 0.86
8 B2 1238 1228 43.11 2.73 0.75 0.86
9 B2 678 673 176.37 3.67 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6233.7 cm-1
Scaled (by 0.9915) Zero Point Vibrational Energy (zpe) 6180.7 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 B97D3/cc-pVDZ
ABC
1.06464 0.10582 0.09813

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.770
H2 -0.912 0.000 1.384
H3 0.912 0.000 1.384
Cl4 0.000 1.501 -0.217
Cl5 0.000 -1.501 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09901.09901.79691.7969
H21.09901.82352.37662.3766
H31.09901.82352.37662.3766
Cl41.79692.37662.37663.0025
Cl51.79692.37662.37663.0025

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 112.117 H2 C1 Cl4 107.867
H2 C1 Cl5 107.867 H3 C1 Cl4 107.867
H3 C1 Cl5 107.867 Cl4 C1 Cl5 113.335
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.066      
2 H 0.115      
3 H 0.115      
4 Cl -0.082      
5 Cl -0.082      


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 1.670 1.670
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.813 0.000 0.000
y 0.000 -33.202 0.000
z 0.000 0.000 -29.277
Traceless
 xyz
x 0.427 0.000 0.000
y 0.000 -3.157 0.000
z 0.000 0.000 2.730
Polar
3z2-r25.461
x2-y22.389
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.971 0.000 0.000
y 0.000 6.586 0.000
z 0.000 0.000 3.923


<r2> (average value of r2) Å2
<r2> 106.707
(<r2>)1/2 10.330