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

using model chemistry: MP3/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3/6-311+G(3df,2p)
 hartrees
Energy at 0K-7772.199209
Energy at 298.15K 
HF Energy-7771.459745
Nuclear repulsion energy832.998819
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 MP3/6-311+G(3df,2p)
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 1.91      
2 A1 235 235 0.32      
3 E 664 664 11.33      
3 E 664 664 11.33      
4 E 165 165 0.09      
4 E 165 165 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 1170.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1170.9 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 MP3/6-311+G(3df,2p)
ABC
0.04394 0.04394 0.02229

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-311+G(3df,2p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.600
Br2 0.000 1.787 -0.040
Br3 1.548 -0.894 -0.040
Br4 -1.548 -0.894 -0.040

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.89871.89871.8987
Br21.89873.09603.0960
Br31.89873.09603.0960
Br41.89873.09603.0960

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 109.233 Br2 N1 Br4 109.233
Br3 N1 Br4 109.233
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability