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

using model chemistry: mPW1PW91/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-959.794593
Energy at 298.15K 
HF Energy-959.794593
Nuclear repulsion energy134.695780
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/cc-pV(T+d)Z
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 285 273 0.48 5.34 0.51 0.68
2 A1 730 699 12.28 11.45 0.08 0.16
3 A1 1465 1403 0.19 7.84 0.75 0.85
4 A1 3135 3003 7.16 100.41 0.05 0.10
5 A2 1183 1133 0.00 4.22 0.75 0.86
6 B1 907 869 1.58 1.19 0.75 0.86
7 B1 3211 3076 0.00 50.52 0.75 0.86
8 B2 767 734 141.61 4.04 0.75 0.86
9 B2 1293 1238 36.95 0.95 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6487.7 cm-1
Scaled (by 0.9579) Zero Point Vibrational Energy (zpe) 6214.5 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 mPW1PW91/cc-pV(T+d)Z
ABC
1.09288 0.11020 0.10206

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.760
H2 -0.895 0.000 1.369
H3 0.895 0.000 1.369
Cl4 0.000 1.471 -0.215
Cl5 0.000 -1.471 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08301.08301.76451.7645
H21.08301.79062.33972.3397
H31.08301.79062.33972.3397
Cl41.76452.33972.33972.9422
Cl51.76452.33972.33972.9422

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 111.515 H2 C1 Cl4 108.102
H2 C1 Cl5 108.102 H3 C1 Cl4 108.102
H3 C1 Cl5 108.102 Cl4 C1 Cl5 112.965
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.024      
2 H 0.130      
3 H 0.130      
4 Cl -0.118      
5 Cl -0.118      


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 1.667 1.667
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.062 0.000 0.000
y 0.000 -33.515 0.000
z 0.000 0.000 -29.504
Traceless
 xyz
x 0.448 0.000 0.000
y 0.000 -3.233 0.000
z 0.000 0.000 2.784
Polar
3z2-r25.569
x2-y22.454
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.878 0.000 0.000
y 0.000 7.132 0.000
z 0.000 0.000 4.704


<r2> (average value of r2) Å2
<r2> 103.552
(<r2>)1/2 10.176