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

using model chemistry: B3LYP/6-311G**

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/6-311G**
 hartrees
Energy at 0K-959.765670
Energy at 298.15K-959.768134
HF Energy-959.765670
Nuclear repulsion energy132.786031
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/6-311G**
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 3125 3022 9.82 95.95 0.08 0.14
2 A1 1456 1408 0.05 11.57 0.73 0.84
3 A1 697 674 13.43 12.83 0.12 0.21
4 A1 284 274 0.28 8.47 0.56 0.72
5 A2 1184 1145 0.00 8.61 0.75 0.86
6 B1 3204 3098 0.25 55.20 0.75 0.86
7 B1 900 870 4.36 2.74 0.75 0.86
8 B2 1305 1262 50.66 3.31 0.75 0.86
9 B2 715 692 175.77 5.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6435.6 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 6221.9 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/6-311G**
ABC
1.07499 0.10662 0.09885

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.769
H2 -0.899 0.000 1.374
H3 0.899 0.000 1.374
Cl4 0.000 1.496 -0.216
Cl5 0.000 -1.496 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08401.08401.79101.7910
H21.08401.79842.36132.3613
H31.08401.79842.36132.3613
Cl41.79102.36132.36132.9916
Cl51.79102.36132.36132.9916

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 112.089 H2 C1 Cl4 107.889
H2 C1 Cl5 107.889 H3 C1 Cl4 107.889
H3 C1 Cl5 107.889 Cl4 C1 Cl5 113.271
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.322      
2 H 0.212      
3 H 0.212      
4 Cl -0.051      
5 Cl -0.051      


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 1.860 1.860
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.987 0.000 0.000
y 0.000 -34.836 0.000
z 0.000 0.000 -30.370
Traceless
 xyz
x 0.616 0.000 0.000
y 0.000 -3.658 0.000
z 0.000 0.000 3.042
Polar
3z2-r26.083
x2-y22.849
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.894 0.000 0.000
y 0.000 6.835 0.000
z 0.000 0.000 3.950


<r2> (average value of r2) Å2
<r2> 106.839
(<r2>)1/2 10.336