National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
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III.D.1.a.

All results from a given calculation for BrNO (Nitrosyl bromide)

using model chemistry: PBEPBE/6-311G**

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at PBEPBE/6-311G**
 hartrees
Energy at 0K-2703.555147
Energy at 298.15K 
HF Energy-2703.555147
Nuclear repulsion energy136.104094
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 PBEPBE/6-311G**
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 1864 1847 696.65
2 A' 542 537 57.30
3 A' 265 262 29.97

Unscaled Zero Point Vibrational Energy (zpe) 1335.4 cm-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 1323.3 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 PBEPBE/6-311G**
ABC
2.87834 0.11816 0.11350

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.479 -1.391 0.000
Br2 0.000 0.758 0.000
O3 -0.419 -2.099 0.000

Atom - Atom Distances (Å)

  N1 Br2 O3
N12.20141.1440
Br22.20142.8879
O31.14402.8879

picture of Nitrosyl bromide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 N1 O3 115.710
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at PBEPBE/6-311G** Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N 0.088      
2 Br -0.130      
3 O 0.041      

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

  x y z Total
  -0.036 -2.018 0.000 2.019
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -29.815 -0.407 0.000
y -0.407 -25.946 0.000
z 0.000 0.000 -28.365
Traceless
 xyz
x -2.659 -0.407 0.000
y -0.407 3.144 0.000
z 0.000 0.000 -0.484
Polar
3z2-r2-0.969
x2-y2-3.869
xy-0.407
xz0.000
yz0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.

  x y z
x 2.694 -0.072 0.000
y -0.072 8.795 0.000
z 0.000 0.000 2.110

<r2> (averge value of r2) Å2

<r2> 89.432
(<r2>)1/2 9.457