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All results from a given calculation for CBr2Cl2 (dibromodichloromethane)

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-6097.296259
Energy at 298.15K-6097.302242
HF Energy-6096.560784
Nuclear repulsion energy847.176233
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 MP3=FULL/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 792 744 115.08      
2 A1 400 375 0.40      
3 A1 256 240 0.02      
4 A1 167 157 0.00      
5 A2 188 176 0.00      
6 B1 721 677 108.24      
7 B1 243 228 0.01      
8 B2 844 792 114.99      
9 B2 277 260 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1943.7 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 1823.7 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 MP3=FULL/6-31G*
ABC
0.04524 0.03104 0.02708

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.417
Cl2 0.000 1.448 1.421
Cl3 0.000 -1.448 1.421
Br4 1.585 0.000 -0.726
Br5 -1.585 0.000 -0.726

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Br4 Br5
C11.76221.76221.95371.9537
Cl21.76222.89603.03603.0360
Cl31.76222.89603.03603.0360
Br41.95373.03603.03603.1697
Br51.95373.03603.03603.1697

picture of dibromodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 110.510 Cl2 C1 Br4 109.468
Cl2 C1 Br5 109.468 Cl3 C1 Br4 109.468
Cl3 C1 Br5 109.468 Br4 C1 Br5 108.425
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability