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

using model chemistry: MP4=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-7734.471779
Energy at 298.15K-7734.480694
HF Energy-7734.169346
Nuclear repulsion energy771.279671
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/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 355 348        
2 A1 181 177        
3 E 480 470        
3 E 480 470        
4 E 131 128        
4 E 131 128        

Unscaled Zero Point Vibrational Energy (zpe) 878.7 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 860.1 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/3-21G
ABC
0.03786 0.03786 0.01930

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.758
Br2 0.000 1.921 -0.051
Br3 1.663 -0.960 -0.051
Br4 -1.663 -0.960 -0.051

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N12.08382.08382.0838
Br22.08383.32653.3265
Br32.08383.32653.3266
Br42.08383.32653.3266

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 105.917 Br2 N1 Br4 105.917
Br3 N1 Br4 105.917
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability