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

using model chemistry: B3LYPultrafine/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYPultrafine/6-31G**
 hartrees
Energy at 0K-959.698897
Energy at 298.15K-959.701360
HF Energy-959.698897
Nuclear repulsion energy132.739813
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 B3LYPultrafine/6-31G**
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 3133 3011 8.39 95.35 0.09 0.17
2 A1 1474 1417 0.05 13.04 0.74 0.85
3 A1 703 676 14.98 13.73 0.12 0.21
4 A1 283 272 0.62 7.52 0.54 0.70
5 A2 1184 1138 0.00 12.86 0.75 0.86
6 B1 3216 3090 0.34 60.04 0.75 0.86
7 B1 906 871 1.92 3.74 0.75 0.86
8 B2 1306 1255 51.82 5.04 0.75 0.86
9 B2 728 699 160.15 5.10 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6467.0 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 6213.5 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 B3LYPultrafine/6-31G**
ABC
1.07431 0.10656 0.09880

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.768
H2 -0.899 0.000 1.378
H3 0.899 0.000 1.378
Cl4 0.000 1.496 -0.217
Cl5 0.000 -1.496 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08711.08711.79091.7909
H21.08711.79842.36462.3646
H31.08711.79842.36462.3646
Cl41.79092.36462.36462.9924
Cl51.79092.36462.36462.9924

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 111.619 H2 C1 Cl4 107.988
H2 C1 Cl5 107.988 H3 C1 Cl4 107.988
H3 C1 Cl5 107.988 Cl4 C1 Cl5 113.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.366      
2 H 0.205      
3 H 0.205      
4 Cl -0.022      
5 Cl -0.022      


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 1.851 1.851
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.177 0.000 0.000
y 0.000 -33.973 0.000
z 0.000 0.000 -29.556
Traceless
 xyz
x 0.588 0.000 0.000
y 0.000 -3.607 0.000
z 0.000 0.000 3.019
Polar
3z2-r26.038
x2-y22.797
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.021 0.000 0.000
y 0.000 6.353 0.000
z 0.000 0.000 3.833


<r2> (average value of r2) Å2
<r2> 106.378
(<r2>)1/2 10.314