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

using model chemistry: ROMP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at ROMP2/6-31G
 hartrees
Energy at 0K-7763.815328
Energy at 298.15K 
HF Energy-7763.541522
Nuclear repulsion energy775.905060
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 ROMP2/6-31G
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 356 356        
2 A1 187 187        
3 E 484 484        
3 E 484 484        
4 E 130 130        
4 E 130 130        

Unscaled Zero Point Vibrational Energy (zpe) 885.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 885.6 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 ROMP2/6-31G
ABC
0.03843 0.03843 0.01967

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.819
Br2 0.000 1.903 -0.055
Br3 1.648 -0.951 -0.055
Br4 -1.648 -0.951 -0.055

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N12.09362.09362.0936
Br22.09363.29563.2956
Br32.09363.29563.2956
Br42.09363.29563.2956

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 103.826 Br2 N1 Br4 103.826
Br3 N1 Br4 103.826
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.597      
2 Br 0.199      
3 Br 0.199      
4 Br 0.199      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 422.467
(<r2>)1/2 20.554