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

using model chemistry: HF/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/CEP-121G
 hartrees
Energy at 0K-35.960416
Energy at 298.15K-35.962960
HF Energy-35.960416
Nuclear repulsion energy35.161637
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 HF/CEP-121G
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 3305 3015 14.14 101.54 0.08 0.14
2 A1 1569 1432 1.05 15.51 0.67 0.80
3 A1 715 652 25.81 36.26 0.12 0.21
4 A1 291 266 1.56 11.53 0.56 0.72
5 A2 1285 1173 0.00 18.74 0.75 0.86
6 B1 3422 3123 1.77 51.89 0.75 0.86
7 B1 965 880 0.33 5.61 0.75 0.86
8 B2 1425 1300 81.88 1.44 0.75 0.86
9 B2 777 709 174.86 21.87 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6876.8 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 6275.1 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 HF/CEP-121G
ABC
1.02784 0.10312 0.09544

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.795
H2 -0.896 0.000 1.385
H3 0.896 0.000 1.385
Cl4 0.000 1.521 -0.222
Cl5 0.000 -1.521 -0.222

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07301.07301.83001.8300
H21.07301.79252.38762.3876
H31.07301.79252.38762.3876
Cl41.83002.38762.38763.0426
Cl51.83002.38762.38763.0426

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 113.284 H2 C1 Cl4 107.797
H2 C1 Cl5 107.797 H3 C1 Cl4 107.797
H3 C1 Cl5 107.797 Cl4 C1 Cl5 112.462
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.478      
2 H 0.246      
3 H 0.246      
4 Cl -0.007      
5 Cl -0.007      


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 2.554 2.554
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.267 0.000 0.000
y 0.000 -35.511 0.000
z 0.000 0.000 -28.608
Traceless
 xyz
x 1.792 0.000 0.000
y 0.000 -6.073 0.000
z 0.000 0.000 4.281
Polar
3z2-r28.561
x2-y25.243
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.422 0.000 0.000
y 0.000 6.557 0.000
z 0.000 0.000 3.586


<r2> (average value of r2) Å2
<r2> 60.715
(<r2>)1/2 7.792