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 CBr3 (tribromomethyl radical)

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-7755.832201
Energy at 298.15K 
HF Energy-7755.047258
Nuclear repulsion energy782.692970
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/TZVP
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 338 317 0.52      
2 A1 242 227 0.48      
3 E 798 747 122.84      
3 E 798 747 122.84      
4 E 163 153 0.01      
4 E 163 153 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 1251.8 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1170.6 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 MP3/TZVP
ABC
0.04129 0.04129 0.02070

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.291
Br2 0.000 1.855 -0.017
Br3 1.606 -0.927 -0.017
Br4 -1.606 -0.927 -0.017

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C11.88011.88011.8801
Br21.88013.21253.2125
Br31.88013.21253.2125
Br41.88013.21253.2125

picture of tribromomethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 C1 Br3 117.374 Br2 C1 Br4 117.374
Br3 C1 Br4 117.374
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability