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All results from a given calculation for CBr2Cl2 (dibromodichloromethane)

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-6100.574911
Energy at 298.15K-6100.580780
HF Energy-6100.339447
Nuclear repulsion energy843.741097
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 B2PLYP=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 739 739 145.61      
2 A1 386 386 0.30      
3 A1 247 247 0.14      
4 A1 161 161 0.01      
5 A2 181 181 0.00      
6 B1 680 680 138.62      
7 B1 235 235 0.16      
8 B2 781 781 145.91      
9 B2 270 270 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 1839.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1839.2 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 B2PLYP=FULL/6-31G**
ABC
0.04480 0.03080 0.02689

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.415
Cl2 0.000 1.456 1.427
Cl3 0.000 -1.456 1.427
Br4 1.590 0.000 -0.729
Br5 -1.590 0.000 -0.729

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Br4 Br5
C11.77331.77331.95891.9589
Cl21.77332.91273.04923.0492
Cl31.77332.91273.04923.0492
Br41.95893.04923.04923.1799
Br51.95893.04923.04923.1799

picture of dibromodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 110.422 Cl2 C1 Br4 109.468
Cl2 C1 Br5 109.468 Cl3 C1 Br4 109.468
Cl3 C1 Br5 109.468 Br4 C1 Br5 108.517
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability