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All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: MP2/CEP-121G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/CEP-121G
 hartrees
Energy at 0K-70.506539
Energy at 298.15K 
HF Energy-70.184621
Nuclear repulsion energy85.384550
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 MP2/CEP-121G
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' 928 905 160.76 1.48 0.74 0.85
2 A' 750 732 187.42 3.41 0.71 0.83
3 A' 411 401 1.48 9.21 0.07 0.13
4 A' 315 308 0.72 5.91 0.71 0.83
5 A' 256 250 0.27 12.26 0.32 0.48
6 A' 158 154 0.19 6.75 0.71 0.83
7 A" 727 709 213.87 2.54 0.75 0.86
8 A" 287 280 1.08 4.94 0.75 0.86
9 A" 188 183 0.02 6.59 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2009.3 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1961.0 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 MP2/CEP-121G
ABC
0.05797 0.03327 0.02555

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.122 0.485 0.000
F2 -1.353 1.241 0.000
Cl3 1.260 1.733 0.000
Br4 -0.122 -0.622 1.665
Br5 -0.122 -0.622 -1.665

Atom - Atom Distances (Å)
  C1 F2 Cl3 Br4 Br5
C11.44531.86241.99981.9998
F21.44532.65972.78622.7862
Cl31.86242.65973.19883.1988
Br41.99982.78623.19883.3308
Br51.99982.78623.19883.3308

picture of dibromochlorofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 106.360 F2 C1 Br4 106.838
F2 C1 Br5 106.838 Cl3 C1 Br4 111.785
Cl3 C1 Br5 111.785 Br4 C1 Br5 112.767
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability