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

using model chemistry: B2PLYP/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 B2PLYP/6-31G
 hartrees
Energy at 0K-959.197088
Energy at 298.15K-959.199485
HF Energy-959.135359
Nuclear repulsion energy128.841639
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/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3202 3202 4.07 95.97 0.09 0.17
2 A1 1498 1498 0.01 15.09 0.75 0.85
3 A1 650 650 15.41 19.76 0.13 0.22
4 A1 266 266 0.95 10.96 0.57 0.72
5 A2 1185 1185 0.00 18.19 0.75 0.86
6 B1 3305 3305 0.02 57.17 0.75 0.86
7 B1 902 902 2.62 6.11 0.75 0.86
8 B2 1321 1321 45.86 4.07 0.75 0.86
9 B2 681 681 145.34 9.69 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6505.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6505.2 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/6-31G
ABC
1.00222 0.10040 0.09292

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.807
H2 -0.906 0.000 1.399
H3 0.906 0.000 1.399
Cl4 0.000 1.542 -0.225
Cl5 0.000 -1.542 -0.225

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08291.08291.85501.8550
H21.08291.81262.41582.4158
H31.08291.81262.41582.4158
Cl41.85502.41582.41583.0836
Cl51.85502.41582.41583.0836

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 113.641 H2 C1 Cl4 107.715
H2 C1 Cl5 107.715 H3 C1 Cl4 107.715
H3 C1 Cl5 107.715 Cl4 C1 Cl5 112.438
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.542      
2 H 0.248      
3 H 0.248      
4 Cl 0.023      
5 Cl 0.023      


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 2.230 2.230
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.610 0.000 0.000
y 0.000 -35.765 0.000
z 0.000 0.000 -29.974
Traceless
 xyz
x 1.260 0.000 0.000
y 0.000 -4.973 0.000
z 0.000 0.000 3.713
Polar
3z2-r27.426
x2-y24.155
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.364 0.000 0.000
y 0.000 6.597 0.000
z 0.000 0.000 3.452


<r2> (average value of r2) Å2
<r2> 112.271
(<r2>)1/2 10.596