return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-5737.188973
Energy at 298.15K 
HF Energy-5736.523034
Nuclear repulsion energy731.224783
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 MP2/6-31G*
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' 1125 1061 155.45 1.58 0.57 0.73
2 A' 847 799 221.13 2.61 0.55 0.71
3 A' 472 445 1.86 6.49 0.03 0.06
4 A' 345 325 0.04 2.82 0.51 0.67
5 A' 276 260 0.18 6.28 0.21 0.35
6 A' 171 161 0.03 2.48 0.63 0.77
7 A" 764 720 224.48 3.63 0.75 0.86
8 A" 310 292 0.01 2.76 0.75 0.86
9 A" 206 194 0.07 2.67 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2258.0 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 2129.3 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 MP2/6-31G*
ABC
0.06302 0.03617 0.02789

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.127 0.521 0.000
F2 -1.271 1.243 0.000
Cl3 1.241 1.618 0.000
Br4 -0.127 -0.597 1.595
Br5 -0.127 -0.597 -1.595

Atom - Atom Distances (Å)
  C1 F2 Cl3 Br4 Br5
C11.35261.75401.94791.9479
F21.35262.54022.69032.6903
Cl31.75402.54023.05363.0536
Br41.94792.69033.05363.1900
Br51.94792.69033.05363.1900

picture of dibromochlorofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 109.028 F2 C1 Br4 107.838
F2 C1 Br5 107.838 Cl3 C1 Br4 111.044
Cl3 C1 Br5 111.044 Br4 C1 Br5 109.935
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability