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 CFBr3 (fluorotribromomethane)

using model chemistry: CCSD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD/6-31G*
 hartrees
Energy at 0K-7847.604465
Energy at 298.15K-7847.613384
HF Energy-7846.930091
Nuclear repulsion energy985.720795
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/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 A1 1146 1082 142.76      
2 A1 400 378 0.27      
3 A1 225 212 0.12      
4 E 762 719 173.11      
4 E 762 719 173.11      
5 E 308 291 0.06      
5 E 308 291 0.06      
6 E 158 149 0.01      
6 E 158 149 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 2113.3 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 1995.6 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 CCSD/6-31G*
ABC
0.03554 0.03554 0.02086

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.436
F2 0.000 0.000 1.785
Br3 0.000 1.847 -0.178
Br4 1.600 -0.924 -0.178
Br5 -1.600 -0.924 -0.178

Atom - Atom Distances (Å)
  C1 F2 Br3 Br4 Br5
C11.34861.94681.94681.9468
F21.34862.69552.69552.6955
Br31.94682.69553.19983.1998
Br41.94682.69553.19983.1998
Br51.94682.69553.19983.1998

picture of fluorotribromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Br3 108.392 F2 C1 Br4 108.392
F2 C1 Br5 108.392 Br3 C1 Br4 110.528
Br3 C1 Br5 110.528 Br4 C1 Br5 110.528
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability