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

using model chemistry: PBE1PBE/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 PBE1PBE/6-31G*
 hartrees
Energy at 0K-959.317289
Energy at 298.15K-959.319800
HF Energy-959.317289
Nuclear repulsion energy134.065599
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 PBE1PBE/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 3160 3003 7.92 94.25 0.09 0.17
2 A1 1491 1417 0.03 13.15 0.74 0.85
3 A1 736 699 14.50 12.38 0.11 0.20
4 A1 293 278 0.67 6.91 0.56 0.71
5 A2 1214 1154 0.00 13.40 0.75 0.86
6 B1 3240 3079 0.09 61.73 0.75 0.86
7 B1 924 878 2.58 3.57 0.75 0.86
8 B2 1332 1266 48.99 6.10 0.75 0.86
9 B2 778 739 153.41 4.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6583.2 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 6256.0 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 PBE1PBE/6-31G*
ABC
1.09073 0.10894 0.10097

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.759
H2 -0.897 0.000 1.375
H3 0.897 0.000 1.375
Cl4 0.000 1.480 -0.215
Cl5 0.000 -1.480 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08861.08861.77131.7713
H21.08861.79442.35012.3501
H31.08861.79442.35012.3501
Cl41.77132.35012.35012.9593
Cl51.77132.35012.35012.9593

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 111.011 H2 C1 Cl4 108.139
H2 C1 Cl5 108.139 H3 C1 Cl4 108.139
H3 C1 Cl5 108.139 Cl4 C1 Cl5 113.306
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.531      
2 H 0.268      
3 H 0.268      
4 Cl -0.002      
5 Cl -0.002      


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 1.845 1.845
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.145 0.000 0.000
y 0.000 -33.896 0.000
z 0.000 0.000 -29.533
Traceless
 xyz
x 0.570 0.000 0.000
y 0.000 -3.558 0.000
z 0.000 0.000 2.988
Polar
3z2-r25.976
x2-y22.752
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.992 0.000 0.000
y 0.000 6.152 0.000
z 0.000 0.000 3.781


<r2> (average value of r2) Å2
<r2> 104.544
(<r2>)1/2 10.225