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

using model chemistry: ROHF/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-2776.547474
Energy at 298.15K-2776.551842
HF Energy-2776.547474
Nuclear repulsion energy237.044933
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/aug-cc-pVTZ
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' 2020 2020 300.57      
2 A' 1009 1009 183.57      
3 A' 892 892 515.31      
4 A' 519 519 1.79      
5 A' 294 294 0.38      
6 A" 162 162 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 2447.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2447.8 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/aug-cc-pVTZ
ABC
2.05085 0.07202 0.06958

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.682 -0.796 0.000
O2 0.000 0.851 0.000
N3 1.379 0.838 0.000
O4 1.777 1.899 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.78332.63013.6485
O21.78331.37882.0627
N32.63011.37881.1335
O43.64852.06271.1335

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 111.923 O2 N3 O4 109.995
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.341      
2 O -0.436      
3 N 0.393      
4 O -0.297      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.463 -1.324 0.000 1.403
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -34.873 0.618 0.000
y 0.618 -34.712 0.000
z 0.000 0.000 -33.502
Traceless
 xyz
x -0.766 0.618 0.000
y 0.618 -0.525 0.000
z 0.000 0.000 1.291
Polar
3z2-r22.582
x2-y2-0.161
xy0.618
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> 138.070
(<r2>)1/2 11.750