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

using model chemistry: HF/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 HF/6-311G*
 hartrees
Energy at 0K-958.043143
Energy at 298.15K-958.045745
HF Energy-958.043143
Nuclear repulsion energy134.441578
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 HF/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 3318 3001 17.03 90.47 0.10 0.18
2 A1 1607 1453 0.83 11.74 0.71 0.83
3 A1 766 693 20.51 18.14 0.12 0.22
4 A1 311 281 0.46 6.86 0.57 0.73
5 A2 1314 1188 0.00 9.05 0.75 0.86
6 B1 3400 3075 1.56 58.09 0.75 0.86
7 B1 988 893 2.52 2.56 0.75 0.86
8 B2 1447 1309 78.25 1.23 0.75 0.86
9 B2 830 751 172.30 12.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6989.7 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 6321.5 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 HF/6-311G*
ABC
1.08751 0.10973 0.10157

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.765
H2 -0.887 0.000 1.368
H3 0.887 0.000 1.368
Cl4 0.000 1.474 -0.215
Cl5 0.000 -1.474 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07261.07261.77041.7704
H21.07261.77322.33842.3384
H31.07261.77322.33842.3384
Cl41.77042.33842.33842.9490
Cl51.77042.33842.33842.9490

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 111.497 H2 C1 Cl4 108.152
H2 C1 Cl5 108.152 H3 C1 Cl4 108.152
H3 C1 Cl5 108.152 Cl4 C1 Cl5 112.782
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.461      
2 H 0.298      
3 H 0.298      
4 Cl -0.068      
5 Cl -0.068      


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 2.036 2.036
CHELPG        
AIM        
ESP 0.007 0.000 2.172 2.172


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.989 0.000 0.000
y 0.000 -35.281 0.000
z 0.000 0.000 -30.300
Traceless
 xyz
x 0.802 0.000 0.000
y 0.000 -4.137 0.000
z 0.000 0.000 3.335
Polar
3z2-r26.669
x2-y23.293
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.737 0.000 0.000
y 0.000 6.205 0.000
z 0.000 0.000 3.727


<r2> (average value of r2) Å2
<r2> 104.634
(<r2>)1/2 10.229