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

using model chemistry: B3PW91/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 B3PW91/cc-pVTZ
 hartrees
Energy at 0K-2779.262507
Energy at 298.15K-2779.266600
HF Energy-2779.262507
Nuclear repulsion energy230.031767
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 B3PW91/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' 1836 1766 325.34      
2 A' 890 856 166.37      
3 A' 627 603 247.08      
4 A' 416 400 51.36      
5 A' 233 224 0.13      
6 A" 174 167 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2088.0 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 2007.9 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 B3PW91/cc-pVTZ
ABC
1.78247 0.06821 0.06569

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.727 -0.794 0.000
O2 0.000 0.878 0.000
N3 1.477 0.810 0.000
O4 1.889 1.885 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.82312.72543.7437
O21.82311.47852.1401
N32.72541.47851.1512
O43.74372.14011.1512

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 110.843 O2 N3 O4 108.302
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Br 0.145      
2 O -0.253      
3 N 0.164      
4 O -0.055      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.038 -0.802 0.000 0.803
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -33.575 1.381 0.000
y 1.381 -33.380 0.000
z 0.000 0.000 -33.333
Traceless
 xyz
x -0.218 1.381 0.000
y 1.381 0.074 0.000
z 0.000 0.000 0.144
Polar
3z2-r20.288
x2-y2-0.195
xy1.381
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 6.532 2.697 0.000
y 2.697 6.374 0.000
z 0.000 0.000 3.166


<r2> (average value of r2) Å2
<r2> 144.405
(<r2>)1/2 12.017