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: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-7855.873611
Energy at 298.15K-7855.882515
HF Energy-7854.701782
Nuclear repulsion energy989.577069
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/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 A1 1077 1043        
2 A1 402 389        
3 A1 221 214        
4 E 751 728        
4 E 751 728        
5 E 309 299        
5 E 309 299        
6 E 149 145        
6 E 149 145        

Unscaled Zero Point Vibrational Energy (zpe) 2058.4 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1995.0 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/cc-pVTZ
ABC
0.03582 0.03582 0.02102

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.431
F2 0.000 0.000 1.778
Br3 0.000 1.840 -0.177
Br4 1.594 -0.920 -0.177
Br5 -1.594 -0.920 -0.177

Atom - Atom Distances (Å)
  C1 F2 Br3 Br4 Br5
C11.34751.93811.93811.9381
F21.34752.68502.68502.6850
Br31.93812.68503.18763.1876
Br41.93812.68503.18763.1876
Br51.93812.68503.18763.1876

picture of fluorotribromomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Br3 108.274 F2 C1 Br4 108.274
F2 C1 Br5 108.274 Br3 C1 Br4 110.642
Br3 C1 Br5 110.642 Br4 C1 Br5 110.642
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability