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

using model chemistry: TPSSh/TZVP

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/TZVP
 hartrees
Energy at 0K-959.767640
Energy at 298.15K-959.770092
HF Energy-959.767640
Nuclear repulsion energy132.780657
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/TZVP
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 3127 3014 9.01 103.93 0.07 0.14
2 A1 1469 1416 0.25 12.94 0.72 0.84
3 A1 698 673 16.27 12.69 0.12 0.22
4 A1 275 265 0.60 8.17 0.55 0.71
5 A2 1168 1126 0.00 7.60 0.75 0.86
6 B1 3212 3095 0.23 58.41 0.75 0.86
7 B1 898 866 1.34 3.21 0.75 0.86
8 B2 1294 1247 58.52 5.35 0.75 0.86
9 B2 716 690 175.08 6.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6428.7 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 6195.3 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/TZVP
ABC
1.07222 0.10668 0.09889

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.770
H2 -0.901 0.000 1.373
H3 0.901 0.000 1.373
Cl4 0.000 1.495 -0.217
Cl5 0.000 -1.495 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08371.08371.79181.7918
H21.08371.80182.36092.3609
H31.08371.80182.36092.3609
Cl41.79182.36092.36092.9907
Cl51.79182.36092.36092.9907

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 112.475 H2 C1 Cl4 107.828
H2 C1 Cl5 107.828 H3 C1 Cl4 107.828
H3 C1 Cl5 107.828 Cl4 C1 Cl5 113.142
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.136      
2 H 0.172      
3 H 0.172      
4 Cl -0.104      
5 Cl -0.104      


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 1.856 1.856
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 3.349 0.000 0.000
y 0.000 6.770 0.000
z 0.000 0.000 4.207


<r2> (average value of r2) Å2
<r2> 106.325
(<r2>)1/2 10.311