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All results from a given calculation for CBr2Cl2 (dibromodichloromethane)

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-6097.190993
Energy at 298.15K-6097.196956
HF Energy-6096.560705
Nuclear repulsion energy846.533833
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 MP2/6-31G**
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 777 727 128.05      
2 A1 396 371 0.48      
3 A1 254 238 0.08      
4 A1 165 155 0.00      
5 A2 186 174 0.00      
6 B1 705 660 120.88      
7 B1 241 226 0.08      
8 B2 829 776 127.92      
9 B2 276 259 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1914.3 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 1792.7 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 MP2/6-31G**
ABC
0.04515 0.03101 0.02704

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.420
Cl2 0.000 1.449 1.422
Cl3 0.000 -1.449 1.422
Br4 1.586 0.000 -0.727
Br5 -1.586 0.000 -0.727

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Br4 Br5
C11.76181.76181.95691.9569
Cl21.76182.89783.03853.0385
Cl31.76182.89783.03853.0385
Br41.95693.03853.03853.1712
Br51.95693.03853.03853.1712

picture of dibromodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 110.652 Cl2 C1 Br4 109.476
Cl2 C1 Br5 109.476 Cl3 C1 Br4 109.476
Cl3 C1 Br5 109.476 Br4 C1 Br5 108.243
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability