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

using model chemistry: TPSSh/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-959.796248
Energy at 298.15K-959.798693
HF Energy-959.796248
Nuclear repulsion energy133.536566
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/daug-cc-pVTZ
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 3117 3117 5.70 103.67 0.05 0.09
2 A1 1466 1466 0.01 6.60 0.68 0.81
3 A1 703 703 12.23 17.57 0.06 0.12
4 A1 274 274 0.46 4.27 0.39 0.56
5 A2 1165 1165 0.00 1.75 0.75 0.86
6 B1 3198 3198 0.16 49.85 0.75 0.86
7 B1 899 899 1.01 0.43 0.75 0.86
8 B2 1278 1278 39.11 0.04 0.75 0.86
9 B2 719 719 157.15 3.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6409.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6409.7 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/daug-cc-pVTZ
ABC
1.07213 0.10830 0.10027

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/daug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.771
H2 -0.901 0.000 1.372
H3 0.901 0.000 1.372
Cl4 0.000 1.484 -0.217
Cl5 0.000 -1.484 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08321.08321.78241.7824
H21.08321.80132.35352.3535
H31.08321.80132.35352.3535
Cl41.78242.35352.35352.9681
Cl51.78242.35352.35352.9681

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 112.498 H2 C1 Cl4 107.923
H2 C1 Cl5 107.923 H3 C1 Cl4 107.923
H3 C1 Cl5 107.923 Cl4 C1 Cl5 112.731
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.795      
2 H 0.268      
3 H 0.268      
4 Cl -0.666      
5 Cl -0.666      


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 1.684 1.684
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 5.301 0.000 0.000
y 0.000 8.356 0.000
z 0.000 0.000 5.917


<r2> (average value of r2) Å2
<r2> 105.195
(<r2>)1/2 10.256