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

using model chemistry: BLYP/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 BLYP/6-31G**
 hartrees
Energy at 0K-2776.763432
Energy at 298.15K-2776.767309
HF Energy-2776.763432
Nuclear repulsion energy221.505758
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 BLYP/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' 1731 1717 308.63      
2 A' 818 812 129.86      
3 A' 539 535 73.76      
4 A' 345 343 35.45      
5 A' 203 201 0.06      
6 A" 166 165 0.07      

Unscaled Zero Point Vibrational Energy (zpe) 1900.9 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 1886.2 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 BLYP/6-31G**
ABC
1.61972 0.06323 0.06085

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.761 -0.819 0.000
O2 0.000 0.908 0.000
N3 1.562 0.834 0.000
O4 1.964 1.943 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.88732.85143.8798
O21.88731.56382.2197
N32.85141.56381.1792
O43.87982.21971.1792

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 111.085 O2 N3 O4 107.208
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.172      
2 O -0.316      
3 N 0.270      
4 O -0.126      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.169 -0.710 0.000 0.730
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -32.865 1.685 0.000
y 1.685 -32.699 0.000
z 0.000 0.000 -33.191
Traceless
 xyz
x 0.081 1.685 0.000
y 1.685 0.328 0.000
z 0.000 0.000 -0.409
Polar
3z2-r2-0.818
x2-y2-0.165
xy1.685
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.754 3.136 0.000
y 3.136 6.357 0.000
z 0.000 0.000 2.755


<r2> (average value of r2) Å2
<r2> 153.911
(<r2>)1/2 12.406