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

using model chemistry: HF/SDD

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/SDD
 hartrees
Energy at 0K-957.909790
Energy at 298.15K-957.912293
HF Energy-957.909790
Nuclear repulsion energy130.459956
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/SDD
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 3381 3045 17.21 121.46 0.07 0.13
2 A1 1594 1435 0.78 13.37 0.69 0.82
3 A1 692 623 26.31 37.15 0.12 0.21
4 A1 288 259 1.27 11.27 0.57 0.73
5 A2 1284 1156 0.00 16.69 0.75 0.86
6 B1 3490 3142 3.68 53.79 0.75 0.86
7 B1 968 871 0.95 5.77 0.75 0.86
8 B2 1420 1279 70.96 0.54 0.75 0.86
9 B2 753 678 159.13 23.83 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6934.8 cm-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 6244.1 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/SDD
ABC
1.02026 0.10315 0.09538

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.800
H2 -0.892 0.000 1.389
H3 0.892 0.000 1.389
Cl4 0.000 1.521 -0.223
Cl5 0.000 -1.521 -0.223

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.06911.06911.83301.8330
H21.06911.78492.38902.3890
H31.06911.78492.38902.3890
Cl41.83302.38902.38903.0423
Cl51.83302.38902.38903.0423

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 113.181 H2 C1 Cl4 107.892
H2 C1 Cl5 107.892 H3 C1 Cl4 107.892
H3 C1 Cl5 107.892 Cl4 C1 Cl5 112.169
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.474      
2 H 0.290      
3 H 0.290      
4 Cl -0.052      
5 Cl -0.052      


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 2.540 2.540
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.450 0.000 0.000
y 0.000 -36.516 0.000
z 0.000 0.000 -29.736
Traceless
 xyz
x 1.676 0.000 0.000
y 0.000 -5.923 0.000
z 0.000 0.000 4.248
Polar
3z2-r28.495
x2-y25.066
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.985 0.000 0.000
y 0.000 6.007 0.000
z 0.000 0.000 3.173


<r2> (average value of r2) Å2
<r2> 109.991
(<r2>)1/2 10.488