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

using model chemistry: PBEPBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/6-31+G**
 hartrees
Energy at 0K-959.243147
Energy at 298.15K-959.245575
HF Energy-959.243147
Nuclear repulsion energy132.532225
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 PBEPBE/6-31+G**
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 3021 7.12 99.08 0.08 0.15
2 A1 1414 1398 0.04 10.23 0.74 0.85
3 A1 691 683 11.88 15.48 0.08 0.15
4 A1 277 274 0.47 6.69 0.53 0.69
5 A2 1146 1133 0.00 9.17 0.75 0.86
6 B1 3138 3102 0.00 63.56 0.75 0.86
7 B1 881 870 2.35 2.18 0.75 0.86
8 B2 1263 1248 48.86 5.94 0.75 0.86
9 B2 705 697 180.43 3.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6285.1 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 6213.5 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 PBEPBE/6-31+G**
ABC
1.07513 0.10617 0.09850

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.765
H2 -0.907 0.000 1.381
H3 0.907 0.000 1.381
Cl4 0.000 1.499 -0.216
Cl5 0.000 -1.499 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09641.09641.79161.7916
H21.09641.81422.37082.3708
H31.09641.81422.37082.3708
Cl41.79162.37082.37082.9978
Cl51.79162.37082.37082.9978

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 111.657 H2 C1 Cl4 107.919
H2 C1 Cl5 107.919 H3 C1 Cl4 107.919
H3 C1 Cl5 107.919 Cl4 C1 Cl5 113.570
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.605      
2 H 0.255      
3 H 0.255      
4 Cl 0.047      
5 Cl 0.047      


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 1.824 1.824
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.711 0.000 0.000
y 0.000 -34.471 0.000
z 0.000 0.000 -30.079
Traceless
 xyz
x 0.564 0.000 0.000
y 0.000 -3.576 0.000
z 0.000 0.000 3.012
Polar
3z2-r26.025
x2-y22.760
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.046 0.000 0.000
y 0.000 7.382 0.000
z 0.000 0.000 4.726


<r2> (average value of r2) Å2
<r2> 106.989
(<r2>)1/2 10.344