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

using model chemistry: wB97X-D/aug-cc-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/aug-cc-pVTZ
 hartrees
Energy at 0K-959.743621
Energy at 298.15K-959.746127
HF Energy-959.743621
Nuclear repulsion energy134.156506
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/aug-cc-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 3140 3004 5.11 98.19 0.05 0.09
2 A1 1472 1408 0.31 6.38 0.66 0.80
3 A1 727 695 11.49 16.92 0.06 0.12
4 A1 285 273 0.51 3.71 0.39 0.56
5 A2 1185 1134 0.00 1.80 0.75 0.86
6 B1 3218 3079 0.39 45.69 0.75 0.86
7 B1 909 869 1.15 0.36 0.75 0.86
8 B2 1299 1243 38.42 0.01 0.75 0.86
9 B2 770 737 135.33 3.38 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6502.9 cm-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 6220.7 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/aug-cc-pVTZ
ABC
1.07869 0.10944 0.10129

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.896 0.000 1.374
H3 0.896 0.000 1.374
Cl4 0.000 1.476 -0.216
Cl5 0.000 -1.476 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08241.08241.77351.7735
H21.08241.79212.34752.3475
H31.08241.79212.34752.3475
Cl41.77352.34752.34752.9525
Cl51.77352.34752.34752.9525

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 111.752 H2 C1 Cl4 108.114
H2 C1 Cl5 108.114 H3 C1 Cl4 108.114
H3 C1 Cl5 108.114 Cl4 C1 Cl5 112.688
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.150      
2 H 0.257      
3 H 0.257      
4 Cl -0.182      
5 Cl -0.182      


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 1.699 1.699
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.270 0.000 0.000
y 0.000 -33.817 0.000
z 0.000 0.000 -29.614
Traceless
 xyz
x 0.446 0.000 0.000
y 0.000 -3.375 0.000
z 0.000 0.000 2.929
Polar
3z2-r25.858
x2-y22.547
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.239 0.000 0.000
y 0.000 8.086 0.000
z 0.000 0.000 5.826


<r2> (average value of r2) Å2
<r2> 104.311
(<r2>)1/2 10.213