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

using model chemistry: MP4=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4=FULL/6-311G**
 hartrees
Energy at 0K-7773.180458
Energy at 298.15K-7773.189553
HF Energy-7771.419414
Nuclear repulsion energy807.294249
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 MP4=FULL/6-311G**
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 408 392        
2 A1 200 193        
3 E 512 492        
3 E 512 492        
4 E 144 138        
4 E 143 138        

Unscaled Zero Point Vibrational Energy (zpe) 959.4 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 922.4 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 MP4=FULL/6-311G**
ABC
0.04140 0.04140 0.02107

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.687
Br2 0.000 1.838 -0.046
Br3 1.592 -0.919 -0.046
Br4 -1.592 -0.919 -0.046

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.97901.97901.9790
Br21.97903.18423.1842
Br31.97903.18423.1842
Br41.97903.18423.1842

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 107.129 Br2 N1 Br4 107.129
Br3 N1 Br4 107.129
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability