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

using model chemistry: MP3/daug-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 MP3/daug-cc-pVTZ
 hartrees
Energy at 0K-7772.668760
Energy at 298.15K 
HF Energy-7771.726442
Nuclear repulsion energy836.531752
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/daug-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 450 450 1.79      
2 A1 236 236 0.32      
3 E 673 673 11.10      
3 E 673 673 11.10      
4 E 166 166 0.08      
4 E 166 166 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 1181.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1181.9 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 MP3/daug-cc-pVTZ
ABC
0.04432 0.04432 0.02248

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/daug-cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.601
Br2 0.000 1.780 -0.040
Br3 1.541 -0.890 -0.040
Br4 -1.541 -0.890 -0.040

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.89151.89151.8915
Br21.89153.08253.0825
Br31.89153.08253.0825
Br41.89153.08253.0825

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 109.143 Br2 N1 Br4 109.143
Br3 N1 Br4 109.143
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability