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All results from a given calculation for NBr3 (Nitrogen Tribromide)

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-7772.681161
Energy at 298.15K-7772.690437
HF Energy-7771.719796
Nuclear repulsion energy824.160153
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 CCSD(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 443 432        
2 A1 214 209        
3 E 585 570        
3 E 585 570        
4 E 152 148        
4 E 152 148        

Unscaled Zero Point Vibrational Energy (zpe) 1065.2 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 1038.3 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 CCSD(T)/cc-pVTZ
ABC
0.04309 0.04309 0.02190

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.647
Br2 0.000 1.803 -0.043
Br3 1.562 -0.902 -0.043
Br4 -1.562 -0.902 -0.043

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.93071.93071.9307
Br21.93073.12313.1231
Br31.93073.12313.1231
Br41.93073.12313.1231

picture of Nitrogen Tribromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 N1 Br3 107.963 Br2 N1 Br4 107.963
Br3 N1 Br4 107.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability