return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: TPSSh/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 TPSSh/Def2TZVPP
 hartrees
Energy at 0K-959.781473
Energy at 298.15K-959.783929
HF Energy-959.781473
Nuclear repulsion energy133.844158
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/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3112 3112 8.22 104.78 0.06 0.11
2 A1 1469 1469 0.00 8.74 0.74 0.85
3 A1 707 707 13.53 12.03 0.10 0.18
4 A1 275 275 0.48 5.71 0.51 0.68
5 A2 1168 1168 0.00 3.54 0.75 0.86
6 B1 3191 3191 0.05 55.24 0.75 0.86
7 B1 898 898 1.39 1.38 0.75 0.86
8 B2 1282 1282 42.04 1.21 0.75 0.86
9 B2 725 725 156.07 4.53 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6413.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6413.5 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/Def2TZVPP
ABC
1.07960 0.10875 0.10072

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.766
H2 -0.899 0.000 1.372
H3 0.899 0.000 1.372
Cl4 0.000 1.481 -0.216
Cl5 0.000 -1.481 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08401.08401.77711.7771
H21.08401.79822.35012.3501
H31.08401.79822.35012.3501
Cl41.77712.35012.35012.9619
Cl51.77712.35012.35012.9619

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 112.082 H2 C1 Cl4 107.985
H2 C1 Cl5 107.985 H3 C1 Cl4 107.985
H3 C1 Cl5 107.985 Cl4 C1 Cl5 112.887
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.009      
2 H 0.126      
3 H 0.126      
4 Cl -0.121      
5 Cl -0.121      


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 1.676 1.676
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 4.062 0.000 0.000
y 0.000 7.323 0.000
z 0.000 0.000 4.862


<r2> (average value of r2) Å2
<r2> 104.663
(<r2>)1/2 10.231