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

using model chemistry: PBEPBE/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 PBEPBE/Def2TZVPP
 hartrees
Energy at 0K-959.318960
Energy at 298.15K-959.321381
HF Energy-959.318960
Nuclear repulsion energy133.448680
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 PBEPBE/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 3040 3003 8.02 109.07 0.06 0.11
2 A1 1407 1390 0.10 9.04 0.74 0.85
3 A1 695 687 10.91 10.97 0.09 0.17
4 A1 273 269 0.37 6.12 0.51 0.68
5 A2 1129 1115 0.00 3.89 0.75 0.86
6 B1 3116 3078 0.03 56.87 0.75 0.86
7 B1 871 860 1.98 1.49 0.75 0.86
8 B2 1235 1220 35.08 1.86 0.75 0.86
9 B2 708 700 152.51 3.30 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6237.1 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 6161.6 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 PBEPBE/Def2TZVPP
ABC
1.07978 0.10796 0.10007

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.764
H2 -0.904 0.000 1.377
H3 0.904 0.000 1.377
Cl4 0.000 1.486 -0.216
Cl5 0.000 -1.486 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09231.09231.78021.7802
H21.09231.80892.35852.3585
H31.09231.80892.35852.3585
Cl41.78022.35852.35852.9726
Cl51.78022.35852.35852.9726

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 111.789 H2 C1 Cl4 107.976
H2 C1 Cl5 107.976 H3 C1 Cl4 107.976
H3 C1 Cl5 107.976 Cl4 C1 Cl5 113.211
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.111      
2 H 0.157      
3 H 0.157      
4 Cl -0.102      
5 Cl -0.102      


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 1.586 1.586
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.241 0.000 0.000
y 0.000 -33.502 0.000
z 0.000 0.000 -29.698
Traceless
 xyz
x 0.359 0.000 0.000
y 0.000 -3.033 0.000
z 0.000 0.000 2.673
Polar
3z2-r25.346
x2-y22.261
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.161 0.000 0.000
y 0.000 7.507 0.000
z 0.000 0.000 4.962


<r2> (average value of r2) Å2
<r2> 105.285
(<r2>)1/2 10.261