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: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-7847.747317
Energy at 298.15K-7847.756290
HF Energy-7846.986115
Nuclear repulsion energy991.863859
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=FULL/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 A1 1119 1042 148.25      
2 A1 406 378 0.02      
3 A1 228 213 0.27      
4 E 775 722 166.08      
4 E 775 722 166.08      
5 E 315 293 0.28      
5 E 315 293 0.28      
6 E 160 149 0.03      
6 E 160 149 0.03      

Unscaled Zero Point Vibrational Energy (zpe) 2125.5 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1980.1 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=FULL/6-31+G**
ABC
0.03598 0.03598 0.02116

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.434
F2 0.000 0.000 1.785
Br3 0.000 1.834 -0.178
Br4 1.588 -0.917 -0.178
Br5 -1.588 -0.917 -0.178

Atom - Atom Distances (Å)
  C1 F2 Br3 Br4 Br5
C11.35071.93361.93361.9336
F21.35072.68632.68632.6863
Br31.93362.68633.17693.1769
Br41.93362.68633.17693.1769
Br51.93362.68633.17693.1769

picture of fluorotribromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Br3 108.449 F2 C1 Br4 108.449
F2 C1 Br5 108.449 Br3 C1 Br4 110.474
Br3 C1 Br5 110.474 Br4 C1 Br5 110.474
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability