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All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: CCSD(T)/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-31G**
 hartrees
Energy at 0K-5737.238875
Energy at 298.15K 
HF Energy-5736.522551
Nuclear repulsion energy728.145070
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(T)/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 A' 1129 1071        
2 A' 837 794        
3 A' 465 441        
4 A' 340 322        
5 A' 271 257        
6 A' 168 159        
7 A" 752 714        
8 A" 305 289        
9 A" 202 192        

Unscaled Zero Point Vibrational Energy (zpe) 2234.2 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 2119.1 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(T)/6-31G**
ABC
0.06256 0.03585 0.02762

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.128 0.523 0.000
F2 -1.272 1.246 0.000
Cl3 1.246 1.625 0.000
Br4 -0.128 -0.600 1.603
Br5 -0.128 -0.600 -1.603

Atom - Atom Distances (Å)
  C1 F2 Cl3 Br4 Br5
C11.35291.76181.95711.9571
F21.35292.54622.69912.6991
Cl31.76182.54623.06743.0674
Br41.95712.69913.06743.2058
Br51.95712.69913.06743.2058

picture of dibromochlorofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 108.964 F2 C1 Br4 107.863
F2 C1 Br5 107.863 Cl3 C1 Br4 111.031
Cl3 C1 Br5 111.031 Br4 C1 Br5 109.975
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability