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All results from a given calculation for CBr2Cl2 (dibromodichloromethane)

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-6097.228422
Energy at 298.15K-6097.234376
HF Energy-6096.560563
Nuclear repulsion energy844.819046
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 CCSD/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 785 742 113.16      
2 A1 396 374 0.39      
3 A1 253 239 0.02      
4 A1 165 156 0.00      
5 A2 186 175 0.00      
6 B1 713 673 106.32      
7 B1 240 227 0.01      
8 B2 838 791 113.29      
9 B2 275 260 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 1925.1 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 1817.9 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 CCSD/6-31G*
ABC
0.04500 0.03087 0.02693

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.419
Cl2 0.000 1.451 1.425
Cl3 0.000 -1.451 1.425
Br4 1.590 0.000 -0.728
Br5 -1.590 0.000 -0.728

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Br4 Br5
C11.76591.76591.96011.9601
Cl21.76592.90293.04423.0442
Cl31.76592.90293.04423.0442
Br41.96013.04423.04423.1792
Br51.96013.04423.04423.1792

picture of dibromodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 110.559 Cl2 C1 Br4 109.467
Cl2 C1 Br5 109.467 Cl3 C1 Br4 109.467
Cl3 C1 Br5 109.467 Br4 C1 Br5 108.380
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability