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

using model chemistry: PBEPBE/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 PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-959.280419
Energy at 298.15K-959.282836
HF Energy-959.280419
Nuclear repulsion energy132.487656
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 PBEPBE/cc-pVDZ
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 3038 3020 8.43 111.61 0.06 0.12
2 A1 1378 1370 0.00 10.42 0.73 0.85
3 A1 692 688 12.82 11.21 0.10 0.18
4 A1 274 273 0.43 8.40 0.55 0.71
5 A2 1111 1104 0.00 9.53 0.75 0.86
6 B1 3125 3107 0.12 62.24 0.75 0.86
7 B1 859 854 1.92 2.97 0.75 0.86
8 B2 1216 1209 37.81 3.30 0.75 0.86
9 B2 710 706 165.30 3.08 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6201.2 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 6165.3 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 PBEPBE/cc-pVDZ
ABC
1.06795 0.10632 0.09860

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.914 0.000 1.385
H3 0.914 0.000 1.385
Cl4 0.000 1.498 -0.217
Cl5 0.000 -1.498 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.10351.10351.79201.7920
H21.10351.82812.37602.3760
H31.10351.82812.37602.3760
Cl41.79202.37602.37602.9953
Cl51.79202.37602.37602.9953

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 111.855 H2 C1 Cl4 107.917
H2 C1 Cl5 107.917 H3 C1 Cl4 107.917
H3 C1 Cl5 107.917 Cl4 C1 Cl5 113.385
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.123      
2 H 0.128      
3 H 0.128      
4 Cl -0.067      
5 Cl -0.067      


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 1.635 1.635
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.014 0.000 0.000
y 0.000 -33.283 0.000
z 0.000 0.000 -29.489
Traceless
 xyz
x 0.372 0.000 0.000
y 0.000 -3.032 0.000
z 0.000 0.000 2.659
Polar
3z2-r25.319
x2-y22.269
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.993 0.000 0.000
y 0.000 6.578 0.000
z 0.000 0.000 3.939


<r2> (average value of r2) Å2
<r2> 106.425
(<r2>)1/2 10.316