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

using model chemistry: wB97X-D/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/6-31G
 hartrees
Energy at 0K-959.599576
Energy at 298.15K-959.602034
HF Energy-959.599576
Nuclear repulsion energy130.155774
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 wB97X-D/6-31G
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 3194 3194 3.67 97.75 0.09 0.16
2 A1 1496 1496 0.37 14.49 0.75 0.86
3 A1 687 687 16.15 18.81 0.13 0.23
4 A1 277 277 1.18 9.84 0.58 0.74
5 A2 1202 1202 0.00 18.40 0.75 0.86
6 B1 3296 3296 0.00 58.25 0.75 0.86
7 B1 914 914 3.00 5.67 0.75 0.86
8 B2 1336 1336 37.39 4.31 0.75 0.86
9 B2 734 734 142.26 8.98 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6567.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6567.9 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 wB97X-D/6-31G
ABC
1.01900 0.10266 0.09500

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.797
H2 -0.904 0.000 1.395
H3 0.904 0.000 1.395
Cl4 0.000 1.525 -0.223
Cl5 0.000 -1.525 -0.223

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08391.08391.83421.8342
H21.08391.80822.39982.3998
H31.08391.80822.39982.3998
Cl41.83422.39982.39983.0491
Cl51.83422.39982.39983.0491

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 113.039 H2 C1 Cl4 107.862
H2 C1 Cl5 107.862 H3 C1 Cl4 107.862
H3 C1 Cl5 107.862 Cl4 C1 Cl5 112.438
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.626      
2 H 0.273      
3 H 0.273      
4 Cl 0.040      
5 Cl 0.040      


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 2.276 2.276
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.210 0.000 0.000
y 0.000 -35.460 0.000
z 0.000 0.000 -29.593
Traceless
 xyz
x 1.316 0.000 0.000
y 0.000 -5.058 0.000
z 0.000 0.000 3.742
Polar
3z2-r27.485
x2-y24.250
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.370 0.000 0.000
y 0.000 6.333 0.000
z 0.000 0.000 3.414


<r2> (average value of r2) Å2
<r2> 110.094
(<r2>)1/2 10.493