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All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-5737.258224
Energy at 298.15K 
HF Energy-5736.563225
Nuclear repulsion energy732.791403
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 MP3/6-31+G**
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' 1123 1045 161.88      
2 A' 863 803 194.51      
3 A' 475 442 1.51      
4 A' 349 325 0.17      
5 A' 277 258 0.20      
6 A' 172 160 0.04      
7 A" 780 726 195.44      
8 A" 313 291 0.15      
9 A" 208 194 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 2280.0 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2121.6 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 MP3/6-31+G**
ABC
0.06289 0.03649 0.02806

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.129 0.524 0.000
F2 -1.265 1.257 0.000
Cl3 1.245 1.614 0.000
Br4 -0.129 -0.598 1.587
Br5 -0.129 -0.598 -1.587

Atom - Atom Distances (Å)
  C1 F2 Cl3 Br4 Br5
C11.35241.75361.94341.9434
F21.35242.53512.69272.6927
Cl31.75362.53513.04953.0495
Br41.94342.69273.04953.1734
Br51.94342.69273.04953.1734

picture of dibromochlorofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 108.727 F2 C1 Br4 108.237
F2 C1 Br5 108.237 Cl3 C1 Br4 111.045
Cl3 C1 Br5 111.045 Br4 C1 Br5 109.460
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability