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

using model chemistry: TPSSh/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 TPSSh/6-311G*
 hartrees
Energy at 0K-959.764418
Energy at 298.15K-959.766883
HF Energy-959.764418
Nuclear repulsion energy133.116068
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 TPSSh/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 3131 3016 13.60 95.17 0.08 0.15
2 A1 1481 1426 0.27 11.50 0.74 0.85
3 A1 703 677 14.37 12.72 0.11 0.21
4 A1 283 272 0.32 8.58 0.57 0.72
5 A2 1203 1159 0.00 9.43 0.75 0.86
6 B1 3214 3095 1.33 58.02 0.75 0.86
7 B1 910 877 4.30 2.99 0.75 0.86
8 B2 1323 1275 56.34 4.59 0.75 0.86
9 B2 718 691 187.67 4.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6482.5 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 6243.9 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 TPSSh/6-311G*
ABC
1.07801 0.10723 0.09941

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.900 0.000 1.372
H3 0.900 0.000 1.372
Cl4 0.000 1.491 -0.216
Cl5 0.000 -1.491 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08421.08421.78641.7864
H21.08421.79952.35722.3572
H31.08421.79952.35722.3572
Cl41.78642.35722.35722.9829
Cl51.78642.35722.35722.9829

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 112.171 H2 C1 Cl4 107.885
H2 C1 Cl5 107.885 H3 C1 Cl4 107.885
H3 C1 Cl5 107.885 Cl4 C1 Cl5 113.208
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.523      
2 H 0.302      
3 H 0.302      
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 1.873 1.873
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.853 0.000 0.000
y 0.000 6.743 0.000
z 0.000 0.000 3.887


<r2> (average value of r2) Å2
<r2> 106.216
(<r2>)1/2 10.306