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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/cc-pVDZ
 hartrees
Energy at 0K-959.739740
Energy at 298.15K-959.742189
HF Energy-959.739740
Nuclear repulsion energy132.542837
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 B3LYPultrafine/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 3114 3021 8.35 106.62 0.07 0.13
2 A1 1430 1387 0.02 10.06 0.75 0.85
3 A1 698 677 14.50 12.56 0.10 0.19
4 A1 279 271 0.48 7.80 0.55 0.71
5 A2 1149 1115 0.00 9.19 0.75 0.86
6 B1 3201 3105 0.11 60.74 0.75 0.86
7 B1 884 858 1.54 2.82 0.75 0.86
8 B2 1264 1226 44.22 2.04 0.75 0.86
9 B2 724 702 157.22 5.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6371.6 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 6180.5 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 B3LYPultrafine/cc-pVDZ
ABC
1.06598 0.10644 0.09865

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.770
H2 -0.907 0.000 1.383
H3 0.907 0.000 1.383
Cl4 0.000 1.497 -0.217
Cl5 0.000 -1.497 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09471.09471.79331.7933
H21.09471.81472.37152.3715
H31.09471.81472.37152.3715
Cl41.79332.37152.37152.9939
Cl51.79332.37152.37152.9939

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 111.958 H2 C1 Cl4 107.944
H2 C1 Cl5 107.944 H3 C1 Cl4 107.944
H3 C1 Cl5 107.944 Cl4 C1 Cl5 113.177
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.067      
2 H 0.115      
3 H 0.115      
4 Cl -0.082      
5 Cl -0.082      


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 1.707 1.707
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.017 0.000 0.000
y 0.000 -33.493 0.000
z 0.000 0.000 -29.467
Traceless
 xyz
x 0.463 0.000 0.000
y 0.000 -3.251 0.000
z 0.000 0.000 2.787
Polar
3z2-r25.574
x2-y22.476
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.943 0.000 0.000
y 0.000 6.426 0.000
z 0.000 0.000 3.885


<r2> (average value of r2) Å2
<r2> 106.391
(<r2>)1/2 10.315