National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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III.D.1.a.

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

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-2701.720465
Energy at 298.15K 
HF Energy-2701.720465
Nuclear repulsion energy141.893386
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 HF/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 2114 1924 1754.24
2 A' 603 549 178.51
3 A' 254 231 189.79

Unscaled Zero Point Vibrational Energy (zpe) 1485.5 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 1352.0 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 HF/cc-pVTZ
ABC
2.99342 0.12911 0.12377

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.469 -1.348 0.000
Br2 0.000 0.726 0.000
O3 -0.410 -1.997 0.000

Atom - Atom Distances (Å)

  N1 Br2 O3
N12.12601.0934
Br22.12602.7537
O31.09342.7537

picture of Nitrosyl bromide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 N1 O3 113.691
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at HF/cc-pVTZ Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N 0.205      
2 Br -0.258      
3 O 0.053      

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

  x y z Total
  0.193 -2.671 0.000 2.678
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -29.860 -0.653 0.000
y -0.653 -25.907 0.000
z 0.000 0.000 -28.769
Traceless
 xyz
x -2.521 -0.653 0.000
y -0.653 3.407 0.000
z 0.000 0.000 -0.886
Polar
3z2-r2-1.771
x2-y2-3.952
xy-0.653
xz0.000
yz0.000

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

  x y z
x 3.316 -0.207 0.000
y -0.207 9.440 0.000
z 0.000 0.000 2.861

<r2> (averge value of r2) Å2

<r2> 83.551
(<r2>)1/2 9.141