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

using model chemistry: B3PW91/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/cc-pCVTZ
 hartrees
Energy at 0K-959.677403
Energy at 298.15K 
HF Energy-959.677403
Nuclear repulsion energy134.273809
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 B3PW91/cc-pCVTZ
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 282 282 0.48 5.56 0.51 0.67
2 A1 720 720 12.16 11.71 0.08 0.15
3 A1 1457 1457 0.17 7.81 0.75 0.86
4 A1 3115 3115 7.17 101.42 0.05 0.10
5 A2 1174 1174 0.00 4.30 0.75 0.86
6 B1 900 900 1.59 1.30 0.75 0.86
7 B1 3192 3192 0.00 51.02 0.75 0.86
8 B2 751 751 144.28 3.84 0.75 0.86
9 B2 1284 1284 36.71 1.06 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6436.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6436.8 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 B3PW91/cc-pCVTZ
ABC
1.08977 0.10939 0.10134

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pCVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.761
H2 -0.896 0.000 1.371
H3 0.896 0.000 1.371
Cl4 0.000 1.477 -0.215
Cl5 0.000 -1.477 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08441.08441.76991.7699
H21.08441.79272.34512.3451
H31.08441.79272.34512.3451
Cl41.76992.34512.34512.9532
Cl51.76992.34512.34512.9532

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 111.503 H2 C1 Cl4 108.076
H2 C1 Cl5 108.076 H3 C1 Cl4 108.076
H3 C1 Cl5 108.076 Cl4 C1 Cl5 113.085
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pCVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.111      
2 H 0.156      
3 H 0.156      
4 Cl -0.101      
5 Cl -0.101      


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 1.664 1.664
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.054 0.000 0.000
y 0.000 -33.512 0.000
z 0.000 0.000 -29.490
Traceless
 xyz
x 0.447 0.000 0.000
y 0.000 -3.240 0.000
z 0.000 0.000 2.793
Polar
3z2-r25.586
x2-y22.458
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.904 0.000 0.000
y 0.000 7.204 0.000
z 0.000 0.000 4.730


<r2> (average value of r2) Å2
<r2> 104.126
(<r2>)1/2 10.204