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
XXIOddities

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III.D.1.a.

All results from a given calculation for BrONO2 (Bromine nitrate)

using model chemistry: LSDA/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/cc-pVTZ
 hartrees
Energy at 0K-2850.394477
Energy at 298.15K 
HF Energy-2850.394477
Nuclear repulsion energy336.565010
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 LSDA/cc-pVTZ
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 A' 1828 1807 280.50
2 A' 1346 1331 257.53
3 A' 808 798 162.18
4 A' 744 736 3.24
5 A' 542 536 69.58
6 A' 406 401 3.74
7 A' 206 204 0.07
8 A" 733 724 9.58
9 A" 146 144 0.26

Unscaled Zero Point Vibrational Energy (zpe) 3379.1 cm-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 3340.2 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 LSDA/cc-pVTZ
ABC
0.40883 0.05973 0.05211

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.144 -0.496 0.000
O2 0.000 0.905 0.000
N3 1.424 0.503 0.000
O4 2.096 1.483 0.000
O5 1.663 -0.658 0.000

Atom - Atom Distances (Å)

  Br1 O2 N3 O4 O5
Br11.80872.75533.79652.8121
O21.80871.47932.17412.2827
N32.75531.47931.18841.1859
O43.79652.17411.18842.1847
O52.81212.28271.18592.1847

picture of Bromine nitrate
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br1 O2 N3 113.474 O2 N3 O4 108.677
O2 N3 O5 117.423 O4 N3 O5 133.900
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

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

Number Element Mulliken CHELPG AIM ESP
1 Br 0.181      
2 O -0.242      
3 N 0.376      
4 O -0.157      
5 O -0.158      

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

  x y z Total
  -1.122 -0.869 0.000 1.419
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -39.455 1.194 0.000
y 1.194 -40.776 0.000
z 0.000 0.000 -38.407
Traceless
 xyz
x 0.136 1.194 0.000
y 1.194 -1.845 0.000
z 0.000 0.000 1.708
Polar
3z2-r23.417
x2-y21.321
xy1.194
xz0.000
yz0.000

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

  x y z
x 8.676 1.874 0.000
y 1.874 6.351 0.000
z 0.000 0.000 3.393

<r2> (averge value of r2) Å2

<r2> 179.970
(<r2>)1/2 13.415