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

using model chemistry: HF/Sadlej_pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/Sadlej_pVTZ
 hartrees
Energy at 0K-958.050011
Energy at 298.15K 
HF Energy-958.050011
Nuclear repulsion energy134.095442
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 HF/Sadlej_pVTZ
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 3292 3006 6.03 96.42 0.06 0.11
2 A1 1567 1430 0.01 6.74 0.62 0.77
3 A1 767 700 17.72 22.72 0.08 0.15
4 A1 303 277 0.64 3.74 0.38 0.55
5 A2 1271 1160 0.00 1.88 0.75 0.86
6 B1 3386 3091 0.65 46.46 0.75 0.86
7 B1 966 882 0.58 0.42 0.75 0.86
8 B2 1394 1272 61.35 0.17 0.75 0.86
9 B2 837 764 152.38 7.37 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6890.8 cm-1
Scaled (by 0.913) Zero Point Vibrational Energy (zpe) 6291.3 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 HF/Sadlej_pVTZ
ABC
1.07173 0.10950 0.10128

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/Sadlej_pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.771
H2 -0.896 0.000 1.375
H3 0.896 0.000 1.375
Cl4 0.000 1.476 -0.217
Cl5 0.000 -1.476 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08101.08101.77571.7757
H21.08101.79212.34862.3486
H31.08101.79212.34862.3486
Cl41.77572.34862.34862.9517
Cl51.77572.34862.34862.9517

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 111.971 H2 C1 Cl4 108.125
H2 C1 Cl5 108.125 H3 C1 Cl4 108.125
H3 C1 Cl5 108.125 Cl4 C1 Cl5 112.425
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Sadlej_pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.837      
2 H -0.298      
3 H -0.298      
4 Cl -0.121      
5 Cl -0.121      


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 1.854 1.854
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.651 0.000 0.000
y 0.000 -34.553 0.000
z 0.000 0.000 -29.841
Traceless
 xyz
x 0.547 0.000 0.000
y 0.000 -3.807 0.000
z 0.000 0.000 3.261
Polar
3z2-r26.521
x2-y22.903
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.994 0.000 0.000
y 0.000 7.751 0.000
z 0.000 0.000 5.588


<r2> (average value of r2) Å2
<r2> 104.602
(<r2>)1/2 10.228