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All results from a given calculation for CHBr2F (dibromofluoromethane)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-5278.216232
Energy at 298.15K 
HF Energy-5277.640852
Nuclear repulsion energy478.868221
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 CCSD(T)/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' 3223 3057        
2 A' 1346 1277        
3 A' 1130 1071        
4 A' 617 585        
5 A' 353 335        
6 A' 177 168        
7 A" 1219 1157        
8 A" 704 667        
9 A" 294 279        

Unscaled Zero Point Vibrational Energy (zpe) 4531.2 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 4297.8 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 CCSD(T)/6-31G**
ABC
0.18001 0.04059 0.03386

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.104 0.803 0.000
H2 -1.011 1.397 0.000
F3 0.992 1.603 0.000
Br4 -0.104 -0.295 1.611
Br5 -0.104 -0.295 -1.611

Atom - Atom Distances (Å)
  C1 H2 F3 Br4 Br5
C11.08491.35681.94951.9495
H21.08492.01342.50662.5066
F31.35682.01342.72002.7200
Br41.94952.50662.72003.2226
Br51.94952.50662.72003.2226

picture of dibromofluoromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.598 H2 C1 Br4 107.979
H2 C1 Br5 107.979 F3 C1 Br4 109.394
F3 C1 Br5 109.394 Br4 C1 Br5 111.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability