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

using model chemistry: PBEPBEultrafine/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 PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-959.236414
Energy at 298.15K-959.238846
HF Energy-959.236414
Nuclear repulsion energy132.571677
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 PBEPBEultrafine/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 3064 3013 8.69 97.21 0.09 0.17
2 A1 1439 1416 0.00 13.67 0.73 0.84
3 A1 696 684 13.09 12.31 0.11 0.20
4 A1 279 274 0.54 8.26 0.54 0.70
5 A2 1162 1143 0.00 13.94 0.75 0.86
6 B1 3142 3090 0.47 62.92 0.75 0.86
7 B1 890 875 2.88 4.03 0.75 0.86
8 B2 1278 1257 46.69 7.76 0.75 0.86
9 B2 711 699 171.84 2.87 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6330.1 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 6225.6 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 PBEPBEultrafine/6-31G*
ABC
1.07473 0.10627 0.09858

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.765
H2 -0.906 0.000 1.383
H3 0.906 0.000 1.383
Cl4 0.000 1.498 -0.216
Cl5 0.000 -1.498 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09711.09711.79091.7909
H21.09711.81232.37162.3716
H31.09711.81232.37162.3716
Cl41.79092.37162.37162.9964
Cl51.79092.37162.37162.9964

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 111.375 H2 C1 Cl4 107.989
H2 C1 Cl5 107.989 H3 C1 Cl4 107.989
H3 C1 Cl5 107.989 Cl4 C1 Cl5 113.558
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.506      
2 H 0.254      
3 H 0.254      
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 1.799 1.799
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.160 0.000 0.000
y 0.000 -33.781 0.000
z 0.000 0.000 -29.553
Traceless
 xyz
x 0.507 0.000 0.000
y 0.000 -3.425 0.000
z 0.000 0.000 2.918
Polar
3z2-r25.836
x2-y22.621
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.047 0.000 0.000
y 0.000 6.497 0.000
z 0.000 0.000 3.859


<r2> (average value of r2) Å2
<r2> 106.558
(<r2>)1/2 10.323