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

using model chemistry: wB97X-D/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-959.694116
Energy at 298.15K-959.696616
HF Energy-959.694116
Nuclear repulsion energy133.508516
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/cc-pVDZ
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 3134 2985 7.38 104.74 0.07 0.12
2 A1 1445 1376 0.02 9.39 0.75 0.86
3 A1 727 692 15.20 11.90 0.10 0.19
4 A1 288 274 0.59 7.02 0.56 0.72
5 A2 1168 1112 0.00 8.94 0.75 0.86
6 B1 3224 3072 0.01 58.81 0.75 0.86
7 B1 896 853 1.56 2.55 0.75 0.86
8 B2 1282 1222 43.38 1.67 0.75 0.86
9 B2 775 738 145.94 5.26 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6468.8 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 6162.1 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/cc-pVDZ
ABC
1.07153 0.10834 0.10033

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.905 0.000 1.382
H3 0.905 0.000 1.382
Cl4 0.000 1.484 -0.217
Cl5 0.000 -1.484 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09441.09441.78031.7803
H21.09441.81042.36172.3617
H31.09441.81042.36172.3617
Cl41.78032.36172.36172.9673
Cl51.78032.36172.36172.9673

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 111.605 H2 C1 Cl4 108.098
H2 C1 Cl5 108.098 H3 C1 Cl4 108.098
H3 C1 Cl5 108.098 Cl4 C1 Cl5 112.897
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.110      
2 H 0.136      
3 H 0.136      
4 Cl -0.081      
5 Cl -0.081      


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 1.778 1.778
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.935 0.000 0.000
y 0.000 -33.575 0.000
z 0.000 0.000 -29.340
Traceless
 xyz
x 0.523 0.000 0.000
y 0.000 -3.438 0.000
z 0.000 0.000 2.915
Polar
3z2-r25.830
x2-y22.640
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.914 0.000 0.000
y 0.000 6.244 0.000
z 0.000 0.000 3.851


<r2> (average value of r2) Å2
<r2> 104.969
(<r2>)1/2 10.245