return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B3LYP/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 B3LYP/6-31G**
 hartrees
Energy at 0K-2776.752586
Energy at 298.15K-2776.756653
HF Energy-2776.752586
Nuclear repulsion energy226.831107
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 B3LYP/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' 1818 1746 278.10      
2 A' 882 847 188.70      
3 A' 623 598 187.89      
4 A' 409 393 28.30      
5 A' 235 225 0.01      
6 A" 172 165 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2068.5 cm-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 1987.4 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 B3LYP/6-31G**
ABC
1.74473 0.06649 0.06405

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.726 -0.816 0.000
O2 0.000 0.900 0.000
N3 1.479 0.838 0.000
O4 1.880 1.935 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.86322.75603.7892
O21.86321.48052.1461
N32.75601.48051.1684
O43.78922.14611.1684

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 110.504 O2 N3 O4 107.650
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.196      
2 O -0.349      
3 N 0.318      
4 O -0.165      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.067 -0.959 0.000 0.961
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.469 1.311 0.000
y 1.311 -33.089 0.000
z 0.000 0.000 -33.117
Traceless
 xyz
x -0.366 1.311 0.000
y 1.311 0.204 0.000
z 0.000 0.000 0.162
Polar
3z2-r20.323
x2-y2-0.380
xy1.311
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.994 2.766 0.000
y 2.766 6.092 0.000
z 0.000 0.000 2.726


<r2> (average value of r2) Å2
<r2> 147.426
(<r2>)1/2 12.142