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All results from a given calculation for CBr2ClF (dibromochlorofluoromethane)

using model chemistry: MP4/aug-cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-5742.941239
Energy at 298.15K 
HF Energy-5741.764909
Nuclear repulsion energy732.952819
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/aug-cc-pVTZ
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' 1058 1030        
2 A' 807 786        
3 A' 461 449        
4 A' 342 333        
5 A' 270 262        
6 A' 162 158        
7 A" 765 745        
8 A" 309 301        
9 A" 196 191        

Unscaled Zero Point Vibrational Energy (zpe) 2185.8 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 2127.3 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 MP4/aug-cc-pVTZ
ABC
0.06338 0.03629 0.02802

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.132 0.505 0.000
F2 -1.260 1.249 0.000
Cl3 1.257 1.602 0.000
Br4 -0.132 -0.593 1.592
Br5 -0.132 -0.593 -1.592

Atom - Atom Distances (Å)
  C1 F2 Cl3 Br4 Br5
C11.35111.76951.93421.9342
F21.35112.54132.68332.6833
Cl31.76952.54133.04653.0465
Br41.93422.68333.04653.1842
Br51.93422.68333.04653.1842

picture of dibromochlorofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 108.303 F2 C1 Br4 108.213
F2 C1 Br5 108.213 Cl3 C1 Br4 110.606
Cl3 C1 Br5 110.606 Br4 C1 Br5 110.801
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability