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All results from a given calculation for CBr2Cl2 (dibromodichloromethane)

using model chemistry: QCISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD/6-311G*
 hartrees
Energy at 0K-6102.291000
Energy at 298.15K-6102.296948
HF Energy-6101.574577
Nuclear repulsion energy844.135335
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 QCISD/6-311G*
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 774 741 124.83      
2 A1 392 376 0.10      
3 A1 253 242 0.11      
4 A1 160 154 0.01      
5 A2 184 176 0.00      
6 B1 717 687 113.19      
7 B1 239 229 0.08      
8 B2 813 778 128.49      
9 B2 275 264 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 1904.2 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 1823.1 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 QCISD/6-311G*
ABC
0.04507 0.03076 0.02683

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.405
Cl2 0.000 1.450 1.425
Cl3 0.000 -1.450 1.425
Br4 1.594 0.000 -0.727
Br5 -1.594 0.000 -0.727

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Br4 Br5
C11.77261.77261.95541.9554
Cl21.77262.89933.04573.0457
Cl31.77262.89933.04573.0457
Br41.95543.04573.04573.1885
Br51.95543.04573.04573.1885

picture of dibromodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 109.728 Cl2 C1 Br4 109.467
Cl2 C1 Br5 109.467 Cl3 C1 Br4 109.467
Cl3 C1 Br5 109.467 Br4 C1 Br5 109.231
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability