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

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-959.319849
Energy at 298.15K-959.322282
HF Energy-959.319849
Nuclear repulsion energy133.555148
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/6-311+G(3df,2p)
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 3038 3038 5.50 98.57 0.05 0.09
2 A1 1409 1409 0.25 6.86 0.69 0.82
3 A1 697 697 9.28 14.94 0.06 0.12
4 A1 276 276 0.31 4.35 0.42 0.59
5 A2 1134 1134 0.00 1.93 0.75 0.86
6 B1 3112 3112 0.20 52.28 0.75 0.86
7 B1 874 874 1.54 0.56 0.75 0.86
8 B2 1238 1238 32.09 0.21 0.75 0.86
9 B2 710 710 153.88 2.02 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6243.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6243.8 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/6-311+G(3df,2p)
ABC
1.07965 0.10819 0.10026

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.764
H2 -0.905 0.000 1.376
H3 0.905 0.000 1.376
Cl4 0.000 1.485 -0.216
Cl5 0.000 -1.485 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09191.09191.77901.7790
H21.09191.80912.35722.3572
H31.09191.80912.35722.3572
Cl41.77902.35722.35722.9695
Cl51.77902.35722.35722.9695

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 111.864 H2 C1 Cl4 107.975
H2 C1 Cl5 107.975 H3 C1 Cl4 107.975
H3 C1 Cl5 107.975 Cl4 C1 Cl5 113.141
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.244      
2 H 0.209      
3 H 0.209      
4 Cl -0.087      
5 Cl -0.087      


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 1.574 1.574
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.687 0.000 0.000
y 0.000 -33.847 0.000
z 0.000 0.000 -30.042
Traceless
 xyz
x 0.257 0.000 0.000
y 0.000 -2.982 0.000
z 0.000 0.000 2.725
Polar
3z2-r25.451
x2-y22.160
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.247 0.000 0.000
y 0.000 8.409 0.000
z 0.000 0.000 5.847


<r2> (average value of r2) Å2
<r2> 105.360
(<r2>)1/2 10.264