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All results from a given calculation for CBr2Cl2 (dibromodichloromethane)

using model chemistry: wB97X-D/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-6101.916307
Energy at 298.15K-6101.922277
HF Energy-6101.916307
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/6-31+G**
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 771 734 137.93      
2 A1 397 378 0.07      
3 A1 256 244 0.01      
4 A1 165 157 0.01      
5 A2 189 180 0.00      
6 B1 731 697 131.27      
7 B1 238 227 0.00      
8 B2 797 759 133.87      
9 B2 275 262 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 1910.0 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 1818.9 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/6-31+G**
ABC
0.04511 0.03141 0.02737

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.406
Cl2 0.000 1.451 1.424
Cl3 0.000 -1.451 1.424
Br4 1.571 0.000 -0.726
Br5 -1.571 0.000 -0.726

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Br4 Br5
C11.77201.77201.93631.9363
Cl21.77202.90143.03213.0321
Cl31.77202.90143.03213.0321
Br41.93633.03213.03213.1417
Br51.93633.03213.03213.1417

picture of dibromodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 109.903 Cl2 C1 Br4 109.619
Cl2 C1 Br5 109.619 Cl3 C1 Br4 109.619
Cl3 C1 Br5 109.619 Br4 C1 Br5 108.438
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.527      
2 Cl 0.179      
3 Cl 0.179      
4 Br 0.084      
5 Br 0.084      


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 -0.242 0.242
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -65.285 0.000 0.000
y 0.000 -66.986 0.000
z 0.000 0.000 -66.217
Traceless
 xyz
x 1.316 0.000 0.000
y 0.000 -1.235 0.000
z 0.000 0.000 -0.081
Polar
3z2-r2-0.162
x2-y21.701
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.494 0.000 0.000
y 0.000 10.110 0.000
z 0.000 0.000 10.754


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