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

using model chemistry: B1B95/6-31G*

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 B1B95/6-31G*
 hartrees
Energy at 0K-2777.011872
Energy at 298.15K-2777.016009
HF Energy-2777.011872
Nuclear repulsion energy230.028404
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 B1B95/6-31G*
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' 1862 1768 266.65      
2 A' 910 864 207.68      
3 A' 674 640 225.92      
4 A' 436 414 19.21      
5 A' 242 229 0.01      
6 A" 177 168 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2150.2 cm-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 2041.2 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 B1B95/6-31G*
ABC
1.80601 0.06844 0.06594

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.712 -0.807 0.000
O2 0.000 0.889 0.000
N3 1.446 0.826 0.000
O4 1.849 1.918 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.83962.70623.7392
O21.83961.44752.1157
N32.70621.44751.1635
O43.73922.11571.1635

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 110.262 O2 N3 O4 107.759
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.206      
2 O -0.360      
3 N 0.335      
4 O -0.182      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.185 -1.048 0.000 1.064
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.581 1.165 0.000
y 1.165 -33.094 0.000
z 0.000 0.000 -32.999
Traceless
 xyz
x -0.534 1.165 0.000
y 1.165 0.196 0.000
z 0.000 0.000 0.339
Polar
3z2-r20.677
x2-y2-0.487
xy1.165
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.753 2.612 0.000
y 2.612 5.944 0.000
z 0.000 0.000 2.728


<r2> (average value of r2) Å2
<r2> 143.790
(<r2>)1/2 11.991