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

using model chemistry: HSEh1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-959.360652
Energy at 298.15K-959.363158
HF Energy-959.360652
Nuclear repulsion energy133.981337
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 HSEh1PBE/6-31+G**
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 3146 3004 6.90 96.03 0.08 0.15
2 A1 1467 1401 0.08 10.06 0.74 0.85
3 A1 729 696 13.56 14.76 0.08 0.15
4 A1 290 277 0.59 5.69 0.55 0.71
5 A2 1196 1142 0.00 9.59 0.75 0.86
6 B1 3229 3083 0.06 61.69 0.75 0.86
7 B1 913 872 1.93 2.01 0.75 0.86
8 B2 1316 1256 52.23 4.93 0.75 0.86
9 B2 769 735 161.00 4.55 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6528.5 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 6233.4 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 HSEh1PBE/6-31+G**
ABC
1.09048 0.10876 0.10082

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.759
H2 -0.898 0.000 1.374
H3 0.898 0.000 1.374
Cl4 0.000 1.481 -0.215
Cl5 0.000 -1.481 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08801.08801.77261.7726
H21.08801.79592.35002.3500
H31.08801.79592.35002.3500
Cl41.77262.35002.35002.9617
Cl51.77262.35002.35002.9617

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 111.241 H2 C1 Cl4 108.080
H2 C1 Cl5 108.080 H3 C1 Cl4 108.080
H3 C1 Cl5 108.080 Cl4 C1 Cl5 113.320
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.577      
2 H 0.252      
3 H 0.252      
4 Cl 0.037      
5 Cl 0.037      


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 1.867 1.867
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.521 0.000 0.000
y 0.000 -34.362 0.000
z 0.000 0.000 -29.880
Traceless
 xyz
x 0.600 0.000 0.000
y 0.000 -3.661 0.000
z 0.000 0.000 3.061
Polar
3z2-r26.122
x2-y22.841
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.855 0.000 0.000
y 0.000 6.883 0.000
z 0.000 0.000 4.509


<r2> (average value of r2) Å2
<r2> 104.913
(<r2>)1/2 10.243