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All results from a given calculation for CBr3 (tribromomethyl radical)

using model chemistry: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-7756.082168
Energy at 298.15K 
HF Energy-7755.203883
Nuclear repulsion energy785.119996
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 QCISD(T)/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 324 307        
2 A1 236 224        
3 E 799 758        
3 E 799 758        
4 E 160 152        
4 E 160 152        

Unscaled Zero Point Vibrational Energy (zpe) 1238.6 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1174.9 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 QCISD(T)/cc-pVTZ
ABC
0.04154 0.04154 0.02082

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.283
Br2 0.000 1.849 -0.016
Br3 1.602 -0.925 -0.016
Br4 -1.602 -0.925 -0.016

Atom - Atom Distances (Å)
  C1 Br2 Br3 Br4
C11.87331.87331.8733
Br21.87333.20313.2031
Br31.87333.20313.2031
Br41.87333.20313.2031

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 117.504 Br2 C1 Br4 117.504
Br3 C1 Br4 117.504
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability