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All results from a given calculation for BrNO (Nitrosyl bromide)

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 CS 1A'
Energy calculated at HF/6-31G**
 hartrees
Energy at 0K-2699.092147
Energy at 298.15K-2699.095691
HF Energy-2699.092147
Nuclear repulsion energy142.364960
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 A' 2121 1914 1501.05      
2 A' 627 566 168.32      
3 A' 288 260 138.11      

Unscaled Zero Point Vibrational Energy (zpe) 1517.9 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 1370.0 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**
ABC
2.91575 0.13090 0.12528

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.476 -1.328 0.000
Br2 0.000 0.720 0.000
O3 -0.416 -1.990 0.000

Atom - Atom Distances (Å)
  N1 Br2 O3
N12.10341.1103
Br22.10342.7420
O31.11032.7420

picture of Nitrosyl bromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 N1 O3 113.488
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 0.264      
2 Br -0.193      
3 O -0.071      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.207 -2.161 0.000 2.171
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.668 -0.699 0.000
y -0.699 -26.276 0.000
z 0.000 0.000 -28.487
Traceless
 xyz
x -2.287 -0.699 0.000
y -0.699 2.801 0.000
z 0.000 0.000 -0.515
Polar
3z2-r2-1.029
x2-y2-3.392
xy-0.699
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.961 -0.154 0.000
y -0.154 8.648 0.000
z 0.000 0.000 2.481


<r2> (average value of r2) Å2
<r2> 82.741
(<r2>)1/2 9.096