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All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: MP4/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-5742.408979
Energy at 298.15K 
HF Energy-5741.562619
Nuclear repulsion energy726.413940
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 MP4/6-31G*
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' 1109 1084        
2 A' 827 808        
3 A' 460 449        
4 A' 337 329        
5 A' 269 263        
6 A' 167 163        
7 A" 744 727        
8 A" 303 296        
9 A" 201 196        

Unscaled Zero Point Vibrational Energy (zpe) 2209.2 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 2158.2 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 MP4/aug-cc-pVDZ
ABC
0.06227 0.03564 0.02753

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.130 0.507 0.000
F2 -1.281 1.252 0.000
Cl3 1.258 1.624 0.000
Br4 -0.130 -0.599 1.606
Br5 -0.130 -0.599 -1.606

Atom - Atom Distances (Å)
  C1 F2 Cl3 Br4 Br5
C11.37171.78131.95021.9502
F21.37172.56622.70792.7079
Cl31.78132.56623.07353.0735
Br41.95022.70793.07353.2130
Br51.95022.70793.07353.2130

picture of dibromochlorofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 108.256 F2 C1 Br4 107.940
F2 C1 Br5 107.940 Cl3 C1 Br4 110.825
Cl3 C1 Br5 110.825 Br4 C1 Br5 110.926
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability