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All results from a given calculation for CBr2Cl2 (dibromodichloromethane)

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-6096.516285
Energy at 298.15K-6096.521969
HF Energy-6096.229123
Nuclear repulsion energy818.970580
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 CCD/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 692 664 92.91      
2 A1 348 334 0.10      
3 A1 232 223 0.10      
4 A1 151 145 0.00      
5 A2 169 162 0.00      
6 B1 673 646 87.94      
7 B1 222 213 0.21      
8 B2 703 674 95.43      
9 B2 255 244 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 1721.9 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 1652.1 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 CCD/6-31G
ABC
0.04181 0.02902 0.02550

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.394
Cl2 0.000 1.520 1.473
Cl3 0.000 -1.520 1.473
Br4 1.630 0.000 -0.749
Br5 -1.630 0.000 -0.749

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Br4 Br5
C11.86371.86371.99071.9907
Cl21.86373.03933.14683.1468
Cl31.86373.03933.14683.1468
Br41.99073.14683.14683.2598
Br51.99073.14683.14683.2598

picture of dibromodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 109.251 Cl2 C1 Br4 109.413
Cl2 C1 Br5 109.413 Cl3 C1 Br4 109.413
Cl3 C1 Br5 109.413 Br4 C1 Br5 109.921
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability