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

using model chemistry: B3LYP/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-959.778080
Energy at 298.15K-959.780537
HF Energy-959.778080
Nuclear repulsion energy133.535041
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/Def2TZVPP
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 3002 7.57 102.46 0.06 0.11
2 A1 1464 1409 0.03 9.00 0.73 0.84
3 A1 702 675 12.62 12.20 0.10 0.18
4 A1 279 269 0.42 5.70 0.51 0.67
5 A2 1173 1129 0.00 3.67 0.75 0.86
6 B1 3195 3076 0.00 54.28 0.75 0.86
7 B1 900 866 1.67 1.39 0.75 0.86
8 B2 1288 1240 41.20 1.07 0.75 0.86
9 B2 721 694 147.87 5.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6419.6 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 6179.5 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 B3LYP/Def2TZVPP
ABC
1.07977 0.10807 0.10013

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.766
H2 -0.897 0.000 1.373
H3 0.897 0.000 1.373
Cl4 0.000 1.486 -0.216
Cl5 0.000 -1.486 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08241.08241.78111.7811
H21.08241.79302.35282.3528
H31.08241.79302.35282.3528
Cl41.78112.35282.35282.9714
Cl51.78112.35282.35282.9714

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 111.833 H2 C1 Cl4 108.004
H2 C1 Cl5 108.004 H3 C1 Cl4 108.004
H3 C1 Cl5 108.004 Cl4 C1 Cl5 113.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.100      
2 H 0.162      
3 H 0.162      
4 Cl -0.112      
5 Cl -0.112      


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 1.660 1.660
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.308 0.000 0.000
y 0.000 -33.783 0.000
z 0.000 0.000 -29.738
Traceless
 xyz
x 0.453 0.000 0.000
y 0.000 -3.260 0.000
z 0.000 0.000 2.807
Polar
3z2-r25.614
x2-y22.475
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.077 0.000 0.000
y 0.000 7.323 0.000
z 0.000 0.000 4.872


<r2> (average value of r2) Å2
<r2> 105.277
(<r2>)1/2 10.260