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 NBr3 (Nitrogen Tribromide)

using model chemistry: CCSD(T)=FULL/6-31G*

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)=FULL/6-31G*
 hartrees
Energy at 0K-7764.632904
Energy at 298.15K-7764.642090
HF Energy-7763.970295
Nuclear repulsion energy810.646897
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)=FULL/6-31G*
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 447 434        
2 A1 209 203        
3 E 534 518        
3 E 534 518        
4 E 153 149        
4 E 153 149        

Unscaled Zero Point Vibrational Energy (zpe) 1015.1 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 985.3 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)=FULL/6-31G*
ABC
0.04177 0.04177 0.02127

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.698
Br2 0.000 1.829 -0.047
Br3 1.584 -0.915 -0.047
Br4 -1.584 -0.915 -0.047

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.97531.97531.9753
Br21.97533.16873.1687
Br31.97533.16873.1687
Br41.97533.16873.1687

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 106.663 Br2 N1 Br4 106.663
Br3 N1 Br4 106.663
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability