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All results from a given calculation for CBr2Cl2 (dibromodichloromethane)

using model chemistry: CCSD/6-31G(2df,p)

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(2df,p)
 hartrees
Energy at 0K-6097.813189
Energy at 298.15K-6097.819185
HF Energy-6096.933981
Nuclear repulsion energy854.513830
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(2df,p)
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 796 752 95.00      
2 A1 397 376 0.00      
3 A1 255 241 0.00      
4 A1 165 156 0.02      
5 A2 183 173 0.00      
6 B1 764 723 86.09      
7 B1 243 229 0.04      
8 B2 813 768 98.94      
9 B2 275 260 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 1945.1 cm-1
Scaled (by 0.9455) Zero Point Vibrational Energy (zpe) 1839.1 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 CCSD/6-31G(2df,p)
ABC
0.04576 0.03160 0.02764

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.385
Cl2 0.000 1.445 1.412
Cl3 0.000 -1.445 1.412
Br4 1.567 0.000 -0.719
Br5 -1.567 0.000 -0.719

Atom - Atom Distances (Å)
  C1 Cl2 Cl3 Br4 Br5
C11.77291.77291.91641.9164
Cl21.77292.88953.01393.0139
Cl31.77292.88953.01393.0139
Br41.91643.01393.01393.1339
Br51.91643.01393.01393.1339

picture of dibromodichloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl2 C1 Cl3 109.156 Cl2 C1 Br4 109.494
Cl2 C1 Br5 109.494 Cl3 C1 Br4 109.494
Cl3 C1 Br5 109.494 Br4 C1 Br5 109.695
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability