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=FULL/cc-pVDZ

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=FULL/cc-pVDZ
 hartrees
Energy at 0K-7755.505884
Energy at 298.15K 
HF Energy-7754.959062
Nuclear repulsion energy780.554270
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/cc-pVDZ
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 342 322 0.70      
2 A1 246 231 0.62      
3 E 805 757 120.31      
3 E 805 757 120.31      
4 E 164 154 0.01      
4 E 164 154 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 1262.7 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 1187.3 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/cc-pVDZ
ABC
0.04107 0.04107 0.02059

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.298
Br2 0.000 1.860 -0.017
Br3 1.610 -0.930 -0.017
Br4 -1.610 -0.930 -0.017

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C11.88611.88611.8861
Br21.88613.22083.2208
Br31.88613.22083.2208
Br41.88613.22083.2208

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 117.263 Br2 C1 Br4 117.263
Br3 C1 Br4 117.263
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability