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All results from a given calculation for NBr (nitrogen monobromide)

using model chemistry: HF/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ-
Energy calculated at HF/6-31G**
 hartrees
Energy at 0K-2624.256387
Energy at 298.15K-2624.259204
HF Energy-2624.256387
Nuclear repulsion energy70.522226
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 HF/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 Σ 594 536 38.93      

Unscaled Zero Point Vibrational Energy (zpe) 297.0 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 268.1 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 HF/6-31G**
B
0.41940

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.532
Br2 0.000 0.000 0.306

Atom - Atom Distances (Å)
  N1 Br2
N11.8384
Br21.8384

picture of nitrogen monobromide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.062      
2 Br 0.062      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.602 0.602
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.761 0.000 0.000
y 0.000 -23.761 0.000
z 0.000 0.000 -23.538
Traceless
 xyz
x -0.111 0.000 0.000
y 0.000 -0.111 0.000
z 0.000 0.000 0.222
Polar
3z2-r20.445
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.245 0.000 0.000
y 0.000 2.245 0.000
z 0.000 0.000 4.719


<r2> (average value of r2) Å2
<r2> 34.509
(<r2>)1/2 5.874