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All results from a given calculation for CBr2Cl2 (dibromodichloromethane)

using model chemistry: wB97X-D/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 wB97X-D/6-311G**
 hartrees
Energy at 0K-6106.826899
Energy at 298.15K-6106.832845
HF Energy-6106.826899
Nuclear repulsion energy 
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 wB97X-D/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 760 727 154.45      
2 A1 393 376 0.00      
3 A1 253 242 0.18      
4 A1 160 153 0.02      
5 A2 183 175 0.00      
6 B1 723 692 140.75      
7 B1 240 229 0.14      
8 B2 781 747 160.80      
9 B2 275 263 0.21      

Unscaled Zero Point Vibrational Energy (zpe) 1883.6 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 1801.6 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 wB97X-D/6-311G**
ABC
0.04515 0.03087 0.02698

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.398
Cl2 0.000 1.451 1.423
Cl3 0.000 -1.451 1.423
Br4 1.590 0.000 -0.725
Br5 -1.590 0.000 -0.725

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Br4 Br5
C11.77661.77661.94621.9462
Cl21.77662.90183.04093.0409
Cl31.77662.90183.04093.0409
Br41.94623.04093.04093.1790
Br51.94623.04093.04093.1790

picture of dibromodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 109.504 Cl2 C1 Br4 109.452
Cl2 C1 Br5 109.452 Cl3 C1 Br4 109.452
Cl3 C1 Br5 109.452 Br4 C1 Br5 109.515
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.447      
2 Cl 0.091      
3 Cl 0.091      
4 Br 0.132      
5 Br 0.132      


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 -0.364 0.364
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -65.274 0.000 0.000
y 0.000 -67.324 0.000
z 0.000 0.000 -66.632
Traceless
 xyz
x 1.704 0.000 0.000
y 0.000 -1.371 0.000
z 0.000 0.000 -0.333
Polar
3z2-r2-0.666
x2-y22.050
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 9.977 0.000 0.000
y 0.000 8.584 0.000
z 0.000 0.000 9.198


<r2> (average value of r2) Å2
<r2> 396.535
(<r2>)1/2 19.913