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

using model chemistry: B3PW91/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/TZVP
 hartrees
Energy at 0K-959.642164
Energy at 298.15K-959.644643
HF Energy-959.642164
Nuclear repulsion energy133.355389
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 B3PW91/TZVP
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 3131 3019 8.35 102.07 0.07 0.14
2 A1 1458 1406 0.00 13.07 0.72 0.84
3 A1 713 688 14.98 11.65 0.12 0.22
4 A1 282 272 0.58 7.60 0.55 0.71
5 A2 1176 1134 0.00 7.63 0.75 0.86
6 B1 3213 3098 0.05 56.69 0.75 0.86
7 B1 901 869 1.72 2.91 0.75 0.86
8 B2 1297 1251 52.90 5.37 0.75 0.86
9 B2 744 717 161.49 6.25 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6457.2 cm-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 6226.7 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 B3PW91/TZVP
ABC
1.08301 0.10761 0.09977

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.764
H2 -0.898 0.000 1.373
H3 0.898 0.000 1.373
Cl4 0.000 1.489 -0.216
Cl5 0.000 -1.489 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08461.08461.78241.7824
H21.08461.79572.35492.3549
H31.08461.79572.35492.3549
Cl41.78242.35492.35492.9777
Cl51.78242.35492.35492.9777

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 111.754 H2 C1 Cl4 107.962
H2 C1 Cl5 107.962 H3 C1 Cl4 107.962
H3 C1 Cl5 107.962 Cl4 C1 Cl5 113.300
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.187      
2 H 0.183      
3 H 0.183      
4 Cl -0.089      
5 Cl -0.089      


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 1.833 1.833
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.204 0.000 0.000
y 0.000 -33.984 0.000
z 0.000 0.000 -29.586
Traceless
 xyz
x 0.581 0.000 0.000
y 0.000 -3.589 0.000
z 0.000 0.000 3.008
Polar
3z2-r26.016
x2-y22.780
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.355 0.000 0.000
y 0.000 6.654 0.000
z 0.000 0.000 4.192


<r2> (average value of r2) Å2
<r2> 105.566
(<r2>)1/2 10.275