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

using model chemistry: wB97X-D/Sadlej_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 wB97X-D/Sadlej_pVTZ
 hartrees
Energy at 0K-959.714180
Energy at 298.15K 
HF Energy-959.714180
Nuclear repulsion energy133.525110
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 wB97X-D/Sadlej_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 3130 3130 4.43 118.29 0.05 0.10
2 A1 1437 1437 0.23 7.18 0.63 0.77
3 A1 731 731 11.61 17.52 0.05 0.10
4 A1 285 285 0.54 3.86 0.40 0.57
5 A2 1170 1170 0.00 2.13 0.75 0.86
6 B1 3225 3225 0.82 45.82 0.75 0.86
7 B1 892 892 1.12 0.40 0.75 0.86
8 B2 1278 1278 40.50 0.04 0.75 0.86
9 B2 782 782 137.39 3.11 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6465.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6465.4 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 wB97X-D/Sadlej_pVTZ
ABC
1.06647 0.10851 0.10044

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/Sadlej_pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.771
H2 -0.907 0.000 1.381
H3 0.907 0.000 1.381
Cl4 0.000 1.482 -0.217
Cl5 0.000 -1.482 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09301.09301.78141.7814
H21.09301.81362.36092.3609
H31.09301.81362.36092.3609
Cl41.78142.36092.36092.9649
Cl51.78142.36092.36092.9649

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 112.122 H2 C1 Cl4 108.034
H2 C1 Cl5 108.034 H3 C1 Cl4 108.034
H3 C1 Cl5 108.034 Cl4 C1 Cl5 112.646
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/Sadlej_pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.916      
2 H -0.305      
3 H -0.305      
4 Cl -0.153      
5 Cl -0.153      


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 1.722 1.722
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.389 0.000 0.000
y 0.000 -33.907 0.000
z 0.000 0.000 -29.642
Traceless
 xyz
x 0.385 0.000 0.000
y 0.000 -3.391 0.000
z 0.000 0.000 3.006
Polar
3z2-r26.012
x2-y22.517
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.309 0.000 0.000
y 0.000 8.173 0.000
z 0.000 0.000 5.884


<r2> (average value of r2) Å2
<r2> 105.109
(<r2>)1/2 10.252