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

using model chemistry: ROHF/6-311G*

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/6-311G*
 hartrees
Energy at 0K-2776.416741
Energy at 298.15K-2776.421093
HF Energy-2776.416741
Nuclear repulsion energy235.295726
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/6-311G*
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' 2055 1759 310.08      
2 A' 1012 866 322.01      
3 A' 895 766 387.22      
4 A' 506 433 0.97      
5 A' 292 250 0.37      
6 A" 164 140 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 2462.0 cm-1
Scaled (by 0.8556) Zero Point Vibrational Energy (zpe) 2106.5 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/6-311G*
ABC
2.04475 0.07095 0.06857

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.678 -0.812 0.000
O2 0.000 0.863 0.000
N3 1.379 0.864 0.000
O4 1.759 1.933 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.80662.65363.6706
O21.80661.37942.0591
N32.65361.37941.1342
O43.67062.05911.1342

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 112.101 O2 N3 O4 109.625
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.274      
2 O -0.435      
3 N 0.359      
4 O -0.198      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.413 -1.669 0.000 1.719
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.798 0.798 0.000
y 0.798 -34.551 0.000
z 0.000 0.000 -33.419
Traceless
 xyz
x -0.813 0.798 0.000
y 0.798 -0.443 0.000
z 0.000 0.000 1.255
Polar
3z2-r22.511
x2-y2-0.247
xy0.798
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> 139.701
(<r2>)1/2 11.820