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

using model chemistry: mPW1PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-311G*
 hartrees
Energy at 0K-959.762434
Energy at 298.15K-959.764946
HF Energy-959.762434
Nuclear repulsion energy134.036844
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 mPW1PW91/6-311G*
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 3151 3007 13.00 92.29 0.08 0.15
2 A1 1480 1412 0.00 11.50 0.74 0.85
3 A1 727 694 13.30 11.64 0.11 0.20
4 A1 293 279 0.32 7.73 0.58 0.73
5 A2 1220 1165 0.00 9.38 0.75 0.86
6 B1 3230 3083 0.77 56.27 0.75 0.86
7 B1 919 878 5.03 2.69 0.75 0.86
8 B2 1337 1276 51.36 4.51 0.75 0.86
9 B2 763 728 169.79 4.87 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6560.3 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 6261.1 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 mPW1PW91/6-311G*
ABC
1.09288 0.10878 0.10085

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.759
H2 -0.895 0.000 1.371
H3 0.895 0.000 1.371
Cl4 0.000 1.481 -0.215
Cl5 0.000 -1.481 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08401.08401.77231.7723
H21.08401.79042.34672.3467
H31.08401.79042.34672.3467
Cl41.77232.34672.34672.9615
Cl51.77232.34672.34672.9615

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 111.337 H2 C1 Cl4 108.054
H2 C1 Cl5 108.054 H3 C1 Cl4 108.054
H3 C1 Cl5 108.054 Cl4 C1 Cl5 113.333
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.570      
2 H 0.313      
3 H 0.313      
4 Cl -0.028      
5 Cl -0.028      


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 1.846 1.846
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.709 0.000 0.000
y 0.000 -34.481 0.000
z 0.000 0.000 -30.101
Traceless
 xyz
x 0.582 0.000 0.000
y 0.000 -3.575 0.000
z 0.000 0.000 2.994
Polar
3z2-r25.987
x2-y22.771
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.839 0.000 0.000
y 0.000 6.548 0.000
z 0.000 0.000 3.850


<r2> (average value of r2) Å2
<r2> 104.982
(<r2>)1/2 10.246