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

using model chemistry: B97D3/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/Def2TZVPP
 hartrees
Energy at 0K-959.782067
Energy at 298.15K-959.784477
HF Energy-959.782067
Nuclear repulsion energy133.157044
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 B97D3/Def2TZVPP
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 3060 3019 10.52 107.23 0.06 0.11
2 A1 1430 1410 0.00 8.99 0.74 0.85
3 A1 679 670 12.55 11.86 0.10 0.18
4 A1 274 271 0.34 6.36 0.50 0.67
5 A2 1147 1132 0.00 3.67 0.75 0.86
6 B1 3139 3096 0.46 56.50 0.75 0.86
7 B1 884 872 1.64 1.49 0.75 0.86
8 B2 1259 1242 39.54 1.51 0.75 0.86
9 B2 676 667 165.47 3.86 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6274.2 cm-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 6188.2 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 B97D3/Def2TZVPP
ABC
1.07948 0.10731 0.09949

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.766
H2 -0.902 0.000 1.373
H3 0.902 0.000 1.373
Cl4 0.000 1.491 -0.216
Cl5 0.000 -1.491 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08761.08761.78491.7849
H21.08761.80362.35842.3584
H31.08761.80362.35842.3584
Cl41.78492.35842.35842.9818
Cl51.78492.35842.35842.9818

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 112.029 H2 C1 Cl4 107.900
H2 C1 Cl5 107.900 H3 C1 Cl4 107.900
H3 C1 Cl5 107.900 Cl4 C1 Cl5 113.288
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.043      
2 H 0.134      
3 H 0.134      
4 Cl -0.112      
5 Cl -0.112      


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 1.624 1.624
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.033 0.000 0.000
y 0.000 -33.445 0.000
z 0.000 0.000 -29.494
Traceless
 xyz
x 0.437 0.000 0.000
y 0.000 -3.182 0.000
z 0.000 0.000 2.745
Polar
3z2-r25.490
x2-y22.412
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.121 0.000 0.000
y 0.000 7.507 0.000
z 0.000 0.000 4.925


<r2> (average value of r2) Å2
<r2> 105.641
(<r2>)1/2 10.278