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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-7764.504787
Energy at 298.15K 
HF Energy-7763.970698
Nuclear repulsion energy815.099680
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 442 442        
2 A1 220 220        
3 E 554 554        
3 E 554 554        
4 E 157 157        
4 E 157 157        

Unscaled Zero Point Vibrational Energy (zpe) 1041.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1041.9 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 ROMP2/6-31G*
ABC
0.04227 0.04227 0.02155

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 0.713
Br2 0.000 1.818 -0.048
Br3 1.574 -0.909 -0.048
Br4 -1.574 -0.909 -0.048

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.97051.97051.9705
Br21.97053.14833.1483
Br31.97053.14833.1483
Br41.97053.14833.1483

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 106.044 Br2 N1 Br4 106.044
Br3 N1 Br4 106.044
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 -0.434      
2 Br 0.145      
3 Br 0.145      
4 Br 0.145      


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> 387.221
(<r2>)1/2 19.678