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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-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 B2PLYP=FULLultrafine/aug-cc-pVTZ
 hartrees
Energy at 0K-959.495023
Energy at 298.15K 
HF Energy-959.282610
Nuclear repulsion energy133.998088
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 B2PLYP=FULLultrafine/aug-cc-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 3150 3021 5.33 100.48 0.05 0.09
2 A1 1483 1422 0.07 6.53 0.66 0.80
3 A1 717 687 11.08 17.51 0.06 0.12
4 A1 283 271 0.42 4.00 0.39 0.56
5 A2 1188 1139 0.00 1.70 0.75 0.86
6 B1 3219 3087 0.37 46.90 0.75 0.86
7 B1 913 875 1.16 0.37 0.75 0.86
8 B2 1301 1247 39.95 0.01 0.75 0.86
9 B2 751 720 138.75 3.83 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6501.2 cm-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 6235.3 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 B2PLYP=FULLultrafine/aug-cc-pVTZ
ABC
1.07732 0.10912 0.10100

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.768
H2 -0.895 0.000 1.373
H3 0.895 0.000 1.373
Cl4 0.000 1.478 -0.216
Cl5 0.000 -1.478 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07991.07991.77621.7762
H21.07991.78962.34772.3477
H31.07991.78962.34772.3477
Cl41.77622.34772.34772.9570
Cl51.77622.34772.34772.9570

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 111.906 H2 C1 Cl4 108.077
H2 C1 Cl5 108.077 H3 C1 Cl4 108.077
H3 C1 Cl5 108.077 Cl4 C1 Cl5 112.684
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.210      
2 H 0.273      
3 H 0.273      
4 Cl -0.168      
5 Cl -0.168      


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 1.666 1.666
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.636 0.000 0.000
y 0.000 -34.188 0.000
z 0.000 0.000 -30.001
Traceless
 xyz
x 0.459 0.000 0.000
y 0.000 -3.370 0.000
z 0.000 0.000 2.911
Polar
3z2-r25.822
x2-y22.552
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.213 0.000 0.000
y 0.000 8.186 0.000
z 0.000 0.000 5.830


<r2> (average value of r2) Å2
<r2> 104.772
(<r2>)1/2 10.236