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

using model chemistry: B2PLYP/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 B2PLYP/6-31G**
 hartrees
Energy at 0K-959.324672
Energy at 298.15K-959.327180
HF Energy-959.191860
Nuclear repulsion energy133.529627
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 B2PLYP/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 3170 3170 9.20 92.47 0.09 0.17
2 A1 1502 1502 0.13 13.12 0.74 0.85
3 A1 725 725 14.68 13.47 0.11 0.20
4 A1 290 290 0.65 7.00 0.55 0.71
5 A2 1211 1211 0.00 12.88 0.75 0.86
6 B1 3253 3253 0.43 59.16 0.75 0.86
7 B1 925 925 1.67 3.56 0.75 0.86
8 B2 1336 1336 54.58 4.89 0.75 0.86
9 B2 767 767 145.10 5.72 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6589.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6589.1 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 B2PLYP/6-31G**
ABC
1.08232 0.10800 0.10009

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.764
H2 -0.895 0.000 1.376
H3 0.895 0.000 1.376
Cl4 0.000 1.486 -0.216
Cl5 0.000 -1.486 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08461.08461.78001.7800
H21.08461.79022.35482.3548
H31.08461.79022.35482.3548
Cl41.78002.35482.35482.9723
Cl51.78002.35482.35482.9723

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 111.230 H2 C1 Cl4 108.110
H2 C1 Cl5 108.110 H3 C1 Cl4 108.110
H3 C1 Cl5 108.110 Cl4 C1 Cl5 113.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.362      
2 H 0.202      
3 H 0.202      
4 Cl -0.021      
5 Cl -0.021      


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 1.830 1.830
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.329 0.000 0.000
y 0.000 -34.114 0.000
z 0.000 0.000 -29.720
Traceless
 xyz
x 0.588 0.000 0.000
y 0.000 -3.590 0.000
z 0.000 0.000 3.002
Polar
3z2-r26.003
x2-y22.785
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.989 0.000 0.000
y 0.000 6.177 0.000
z 0.000 0.000 3.789


<r2> (average value of r2) Å2
<r2> 105.383
(<r2>)1/2 10.266