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

using model chemistry: B2PLYP/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-959.371263
Energy at 298.15K-959.373748
HF Energy-959.234104
Nuclear repulsion energy133.094976
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/cc-pVDZ
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 3143 3010 9.28 104.73 0.07 0.13
2 A1 1453 1391 0.06 9.97 0.75 0.85
3 A1 715 685 14.41 12.49 0.10 0.19
4 A1 284 272 0.51 7.42 0.55 0.71
5 A2 1170 1120 0.00 9.19 0.75 0.86
6 B1 3230 3094 0.18 60.27 0.75 0.86
7 B1 899 861 1.37 2.68 0.75 0.86
8 B2 1284 1230 45.77 1.90 0.75 0.86
9 B2 756 724 145.48 5.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6467.3 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 6193.7 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/cc-pVDZ
ABC
1.06841 0.10754 0.09961

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.769
H2 -0.905 0.000 1.383
H3 0.905 0.000 1.383
Cl4 0.000 1.489 -0.217
Cl5 0.000 -1.489 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09401.09401.78601.7860
H21.09401.81072.36592.3659
H31.09401.81072.36592.3659
Cl41.78602.36592.36592.9784
Cl51.78602.36592.36592.9784

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 111.699 H2 C1 Cl4 108.053
H2 C1 Cl5 108.053 H3 C1 Cl4 108.053
H3 C1 Cl5 108.053 Cl4 C1 Cl5 112.984
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.071      
2 H 0.118      
3 H 0.118      
4 Cl -0.082      
5 Cl -0.082      


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 1.709 1.709
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.166 0.000 0.000
y 0.000 -33.691 0.000
z 0.000 0.000 -29.612
Traceless
 xyz
x 0.485 0.000 0.000
y 0.000 -3.302 0.000
z 0.000 0.000 2.817
Polar
3z2-r25.633
x2-y22.524
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.911 0.000 0.000
y 0.000 6.282 0.000
z 0.000 0.000 3.849


<r2> (average value of r2) Å2
<r2> 105.685
(<r2>)1/2 10.280