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All results from a given calculation for BrONO (Bromine nitrite)

using model chemistry: ROHF/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS trans 1A'
Energy calculated at ROHF/6-31G*
 hartrees
Energy at 0K-2773.882811
Energy at 298.15K-2773.887158
HF Energy-2773.882811
Nuclear repulsion energy234.871295
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 ROHF/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' 2052 1827 284.91      
2 A' 1012 901 344.24      
3 A' 909 809 309.41      
4 A' 507 451 0.61      
5 A' 292 260 0.42      
6 A" 164 146 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 2467.7 cm-1
Scaled (by 0.8904) Zero Point Vibrational Energy (zpe) 2197.3 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 ROHF/6-31G*
ABC
2.01234 0.07088 0.06847

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.680 -0.810 0.000
O2 0.000 0.868 0.000
N3 1.380 0.854 0.000
O4 1.769 1.931 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.81062.64863.6756
O21.81061.38012.0635
N32.64861.38011.1447
O43.67562.06351.1447

picture of Bromine nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br1 O2 N3 111.505 O2 N3 O4 109.278
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.289      
2 O -0.484      
3 N 0.447      
4 O -0.252      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.470 -1.596 0.000 1.664
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.623 0.670 0.000
y 0.670 -34.308 0.000
z 0.000 0.000 -33.274
Traceless
 xyz
x -0.832 0.670 0.000
y 0.670 -0.360 0.000
z 0.000 0.000 1.191
Polar
3z2-r22.383
x2-y2-0.315
xy0.670
xz0.000
yz0.000


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> 139.760
(<r2>)1/2 11.822