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

using model chemistry: B3LYP/daug-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 B3LYP/daug-cc-pVDZ
 hartrees
Energy at 0K-959.750940
Energy at 298.15K-959.753394
HF Energy-959.750940
Nuclear repulsion energy132.658423
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 B3LYP/daug-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 3119 3119 5.44 103.38 0.05 0.09
2 A1 1423 1423 0.06 6.67 0.66 0.80
3 A1 699 699 12.05 19.03 0.07 0.13
4 A1 278 278 0.44 4.46 0.38 0.56
5 A2 1151 1151 0.00 1.85 0.75 0.86
6 B1 3209 3209 0.26 50.08 0.75 0.86
7 B1 890 890 1.09 0.50 0.75 0.86
8 B2 1256 1256 38.30 0.04 0.75 0.86
9 B2 719 719 154.91 3.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6371.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6371.0 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 B3LYP/daug-cc-pVDZ
ABC
1.05680 0.10692 0.09899

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/daug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.776
H2 -0.907 0.000 1.382
H3 0.907 0.000 1.382
Cl4 0.000 1.494 -0.218
Cl5 0.000 -1.494 -0.218

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09101.09101.79431.7943
H21.09101.81442.36962.3696
H31.09101.81442.36962.3696
Cl41.79432.36962.36962.9871
Cl51.79432.36962.36962.9871

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 112.518 H2 C1 Cl4 107.929
H2 C1 Cl5 107.929 H3 C1 Cl4 107.929
H3 C1 Cl5 107.929 Cl4 C1 Cl5 112.686
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/daug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.230      
2 H -0.158      
3 H -0.158      
4 Cl 0.273      
5 Cl 0.273      


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 1.708 1.708
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.689 0.000 0.000
y 0.000 -34.321 0.000
z 0.000 0.000 -29.996
Traceless
 xyz
x 0.470 0.000 0.000
y 0.000 -3.479 0.000
z 0.000 0.000 3.009
Polar
3z2-r26.018
x2-y22.633
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.372 0.000 0.000
y 0.000 8.450 0.000
z 0.000 0.000 5.992


<r2> (average value of r2) Å2
<r2> 106.533
(<r2>)1/2 10.321