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

using model chemistry: B1B95/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B1B95/6-311G*
 hartrees
Energy at 0K-959.818984
Energy at 298.15K-959.821491
HF Energy-959.818984
Nuclear repulsion energy134.281147
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 B1B95/6-311G*
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 3153 3022 12.62 93.58 0.08 0.15
2 A1 1477 1416 0.00 11.65 0.74 0.85
3 A1 727 697 13.51 11.68 0.11 0.20
4 A1 291 279 0.33 7.70 0.58 0.73
5 A2 1217 1167 0.00 9.45 0.75 0.86
6 B1 3233 3099 0.72 57.47 0.75 0.86
7 B1 916 878 4.92 2.72 0.75 0.86
8 B2 1332 1277 51.06 4.70 0.75 0.86
9 B2 762 730 170.50 4.91 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6553.5 cm-1
Scaled (by 0.9586) Zero Point Vibrational Energy (zpe) 6282.2 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 B1B95/6-311G*
ABC
1.09404 0.10927 0.10127

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.759
H2 -0.894 0.000 1.370
H3 0.894 0.000 1.370
Cl4 0.000 1.477 -0.215
Cl5 0.000 -1.477 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08261.08261.76941.7694
H21.08261.78832.34342.3434
H31.08261.78832.34342.3434
Cl41.76942.34342.34342.9549
Cl51.76942.34342.34342.9549

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 111.361 H2 C1 Cl4 108.073
H2 C1 Cl5 108.073 H3 C1 Cl4 108.073
H3 C1 Cl5 108.073 Cl4 C1 Cl5 113.231
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.569      
2 H 0.310      
3 H 0.310      
4 Cl -0.026      
5 Cl -0.026      


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 1.843 1.843
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.680 0.000 0.000
y 0.000 -34.446 0.000
z 0.000 0.000 -30.074
Traceless
 xyz
x 0.581 0.000 0.000
y 0.000 -3.569 0.000
z 0.000 0.000 2.988
Polar
3z2-r25.977
x2-y22.767
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.853 0.000 0.000
y 0.000 6.555 0.000
z 0.000 0.000 3.866


<r2> (average value of r2) Å2
<r2> 104.620
(<r2>)1/2 10.228