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

using model chemistry: BLYP/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 BLYP/Def2TZVPP
 hartrees
Energy at 0K-959.721338
Energy at 298.15K-959.723712
HF Energy-959.721338
Nuclear repulsion energy131.980901
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 BLYP/Def2TZVPP
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 3042 3042 8.16 106.59 0.06 0.11
2 A1 1420 1420 0.00 9.28 0.74 0.85
3 A1 663 663 11.55 12.55 0.10 0.18
4 A1 266 266 0.34 6.88 0.50 0.66
5 A2 1129 1129 0.00 3.85 0.75 0.86
6 B1 3119 3119 0.13 56.42 0.75 0.86
7 B1 871 871 1.74 1.68 0.75 0.86
8 B2 1243 1243 39.51 1.50 0.75 0.86
9 B2 656 656 160.06 4.23 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6204.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6204.4 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 BLYP/Def2TZVPP
ABC
1.06332 0.10527 0.09762

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.773
H2 -0.904 0.000 1.379
H3 0.904 0.000 1.379
Cl4 0.000 1.505 -0.218
Cl5 0.000 -1.505 -0.218

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08861.08861.80221.8022
H21.08861.80862.37372.3737
H31.08861.80862.37372.3737
Cl41.80222.37372.37373.0107
Cl51.80222.37372.37373.0107

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 112.336 H2 C1 Cl4 107.826
H2 C1 Cl5 107.826 H3 C1 Cl4 107.826
H3 C1 Cl5 107.826 Cl4 C1 Cl5 113.286
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.106      
2 H 0.166      
3 H 0.166      
4 Cl -0.113      
5 Cl -0.113      


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 1.618 1.618
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.450 0.000 0.000
y 0.000 -33.838 0.000
z 0.000 0.000 -29.888
Traceless
 xyz
x 0.413 0.000 0.000
y 0.000 -3.169 0.000
z 0.000 0.000 2.756
Polar
3z2-r25.512
x2-y22.388
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.167 0.000 0.000
y 0.000 7.688 0.000
z 0.000 0.000 4.992


<r2> (average value of r2) Å2
<r2> 107.500
(<r2>)1/2 10.368