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

using model chemistry: BLYP/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 BLYP/6-311G**
 hartrees
Energy at 0K-959.710534
Energy at 298.15K-959.712913
HF Energy-959.710534
Nuclear repulsion energy131.157095
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 BLYP/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 3048 3036 10.15 98.75 0.08 0.14
2 A1 1413 1407 0.13 11.92 0.73 0.84
3 A1 658 655 12.30 13.35 0.12 0.21
4 A1 270 269 0.22 10.00 0.55 0.71
5 A2 1140 1135 0.00 8.77 0.75 0.86
6 B1 3127 3115 0.54 56.42 0.75 0.86
7 B1 871 868 4.57 3.04 0.75 0.86
8 B2 1259 1255 47.86 4.10 0.75 0.86
9 B2 649 646 192.58 4.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6216.8 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 6192.5 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 BLYP/6-311G**
ABC
1.05638 0.10375 0.09626

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.777
H2 -0.907 0.000 1.381
H3 0.907 0.000 1.381
Cl4 0.000 1.516 -0.218
Cl5 0.000 -1.516 -0.218

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09031.09031.81371.8137
H21.09031.81462.38362.3836
H31.09031.81462.38362.3836
Cl41.81372.38362.38363.0329
Cl51.81372.38362.38363.0329

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 112.650 H2 C1 Cl4 107.709
H2 C1 Cl5 107.709 H3 C1 Cl4 107.709
H3 C1 Cl5 107.709 Cl4 C1 Cl5 113.458
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.325      
2 H 0.210      
3 H 0.210      
4 Cl -0.048      
5 Cl -0.048      


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 1.829 1.829
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.165 0.000 0.000
y 0.000 -34.933 0.000
z 0.000 0.000 -30.540
Traceless
 xyz
x 0.572 0.000 0.000
y 0.000 -3.581 0.000
z 0.000 0.000 3.009
Polar
3z2-r26.018
x2-y22.768
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.962 0.000 0.000
y 0.000 7.256 0.000
z 0.000 0.000 4.056


<r2> (average value of r2) Å2
<r2> 109.215
(<r2>)1/2 10.451