National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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

using model chemistry: mPW1PW91/STO-3G

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS trans 1A'
Energy calculated at mPW1PW91/STO-3G
Energy at 0K-2748.512456
Energy at 298.15K 
HF Energy-2748.512456
Nuclear repulsion energy223.734146
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 mPW1PW91/STO-3G
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 1703 1496 48.16
2 A' 1050 923 166.25
3 A' 860 756 1.11
4 A' 451 396 1.60
5 A' 246 216 0.50
6 A" 169 149 0.01

Unscaled Zero Point Vibrational Energy (zpe) 2239.2 cm-1
Scaled (by 0.8789) Zero Point Vibrational Energy (zpe) 1968.1 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 mPW1PW91/STO-3G
1.58905 0.06566 0.06306

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.744 -0.804 0.000
O2 0.000 0.920 0.000
N3 1.489 0.762 0.000
O4 1.951 1.933 0.000

Atom - Atom Distances (Å)

  Br1 O2 N3 O4

picture of Bromine nitrite
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br1 O2 N3 107.268 O2 N3 O4 105.461
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at mPW1PW91/STO-3G Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 Br 0.095      
2 O -0.100      
3 N 0.063      
4 O -0.058      

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

  x y z Total
  -0.344 -0.202 0.000 0.399

Electric Quadrupole moment
Quadrupole components in D Å

x -31.592 0.059 0.000
y 0.059 -30.895 0.000
z 0.000 0.000 -29.576
x -1.357 0.059 0.000
y 0.059 -0.311 0.000
z 0.000 0.000 1.667

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

  x y z
x 3.332 2.495 0.000
y 2.495 3.601 0.000
z 0.000 0.000 0.468

<r2> (averge value of r2) Å2

<r2> 147.885
(<r2>)1/2 12.161