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

using model chemistry: B3LYP/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 B3LYP/cc-pV(T+d)Z
 hartrees
Energy at 0K-959.791956
Energy at 298.15K 
HF Energy-959.791956
Nuclear repulsion energy133.487539
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 B3LYP/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 279 269 0.43 6.02 0.50 0.67
2 A1 701 676 12.46 12.52 0.09 0.16
3 A1 1462 1412 0.04 8.09 0.74 0.85
4 A1 3118 3010 7.33 100.48 0.06 0.11
5 A2 1172 1131 0.00 4.40 0.75 0.86
6 B1 901 870 1.48 1.34 0.75 0.86
7 B1 3192 3082 0.00 51.35 0.75 0.86
8 B2 718 694 148.42 4.57 0.75 0.86
9 B2 1287 1243 39.11 0.92 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6415.0 cm-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 6193.0 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 B3LYP/cc-pV(T+d)Z
ABC
1.07879 0.10799 0.10005

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.897 0.000 1.373
H3 0.897 0.000 1.373
Cl4 0.000 1.486 -0.216
Cl5 0.000 -1.486 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08221.08221.78191.7819
H21.08221.79332.35322.3532
H31.08221.79332.35322.3532
Cl41.78192.35322.35322.9724
Cl51.78192.35322.35322.9724

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 111.906 H2 C1 Cl4 107.991
H2 C1 Cl5 107.991 H3 C1 Cl4 107.991
H3 C1 Cl5 107.991 Cl4 C1 Cl5 113.034
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pV(T+d)Z Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.055      
2 H 0.143      
3 H 0.143      
4 Cl -0.116      
5 Cl -0.116      


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 1.676 1.676
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.326 0.000 0.000
y 0.000 -33.842 0.000
z 0.000 0.000 -29.759
Traceless
 xyz
x 0.474 0.000 0.000
y 0.000 -3.299 0.000
z 0.000 0.000 2.825
Polar
3z2-r25.650
x2-y22.516
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.899 0.000 0.000
y 0.000 7.309 0.000
z 0.000 0.000 4.751


<r2> (average value of r2) Å2
<r2> 105.357
(<r2>)1/2 10.264