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All results from a given calculation for CBr2Cl2 (dibromodichloromethane)

using model chemistry: BLYP/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 BLYP/6-31+G**
 hartrees
Energy at 0K-6101.887833
Energy at 298.15K-6101.893423
HF Energy-6101.887833
Nuclear repulsion energy831.288680
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 BLYP/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 640 637 177.58      
2 A1 355 353 0.15      
3 A1 229 228 0.69      
4 A1 148 147 0.04      
5 A2 171 171 0.00      
6 B1 600 597 172.16      
7 B1 213 212 1.00      
8 B2 669 665 168.96      
9 B2 249 248 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 1637.5 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 1628.9 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 BLYP/6-31+G**
ABC
0.04319 0.03006 0.02613

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.424
Cl2 0.000 1.479 1.456
Cl3 0.000 -1.479 1.456
Br4 1.607 0.000 -0.744
Br5 -1.607 0.000 -0.744

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Br4 Br5
C11.80351.80351.98701.9870
Cl21.80352.95813.10023.1002
Cl31.80352.95813.10023.1002
Br41.98703.10023.10023.2149
Br51.98703.10023.10023.2149

picture of dibromodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 110.191 Cl2 C1 Br4 109.656
Cl2 C1 Br5 109.656 Cl3 C1 Br4 109.656
Cl3 C1 Br5 109.656 Br4 C1 Br5 107.991
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.512      
2 Cl 0.170      
3 Cl 0.170      
4 Br 0.086      
5 Br 0.086      


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 -0.161 0.161
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -66.157 0.000 0.000
y 0.000 -67.562 0.000
z 0.000 0.000 -66.839
Traceless
 xyz
x 1.044 0.000 0.000
y 0.000 -1.064 0.000
z 0.000 0.000 0.020
Polar
3z2-r20.040
x2-y21.405
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 12.880 0.000 0.000
y 0.000 11.193 0.000
z 0.000 0.000 11.978


<r2> (average value of r2) Å2
<r2> 408.909
(<r2>)1/2 20.221