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

using model chemistry: mPW1PW91/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-959.745507
Energy at 298.15K-959.748002
HF Energy-959.745507
Nuclear repulsion energy133.831902
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-pVDZ
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 3140 3009 7.76 105.62 0.06 0.12
2 A1 1440 1380 0.03 9.47 0.74 0.85
3 A1 727 697 14.48 11.56 0.10 0.19
4 A1 287 275 0.54 7.26 0.56 0.72
5 A2 1165 1117 0.00 8.82 0.75 0.86
6 B1 3229 3095 0.00 58.99 0.75 0.86
7 B1 894 857 1.80 2.55 0.75 0.86
8 B2 1275 1222 41.69 2.03 0.75 0.86
9 B2 769 737 153.01 4.64 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6462.8 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 6193.3 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-pVDZ
ABC
1.08169 0.10873 0.10075

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.763
H2 -0.904 0.000 1.378
H3 0.904 0.000 1.378
Cl4 0.000 1.481 -0.216
Cl5 0.000 -1.481 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09371.09371.77481.7748
H21.09371.80862.35572.3557
H31.09371.80862.35572.3557
Cl41.77482.35572.35572.9619
Cl51.77482.35572.35572.9619

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 111.557 H2 C1 Cl4 108.056
H2 C1 Cl5 108.056 H3 C1 Cl4 108.056
H3 C1 Cl5 108.056 Cl4 C1 Cl5 113.111
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.120      
2 H 0.138      
3 H 0.138      
4 Cl -0.078      
5 Cl -0.078      


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 1.724 1.724
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -30.931 0.000 0.000
y 0.000 -33.429 0.000
z 0.000 0.000 -29.379
Traceless
 xyz
x 0.473 0.000 0.000
y 0.000 -3.274 0.000
z 0.000 0.000 2.801
Polar
3z2-r25.602
x2-y22.498
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.918 0.000 0.000
y 0.000 6.271 0.000
z 0.000 0.000 3.847


<r2> (average value of r2) Å2
<r2> 104.585
(<r2>)1/2 10.227