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 BrONO (Bromine nitrite)

using model chemistry: HF/cc-pVTZ

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS trans 1A'
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-2776.543126
Energy at 298.15K 
HF Energy-2776.543126
Nuclear repulsion energy237.062667
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' 2031 1849 300.28
2 A' 1012 921 210.49
3 A' 896 816 486.19
4 A' 519 472 1.81
5 A' 295 268 0.36
6 A" 163 148 0.13

Unscaled Zero Point Vibrational Energy (zpe) 2457.9 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 2236.9 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 HF/cc-pVTZ
ABC
2.04373 0.07207 0.06961

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)
Br1 -0.682 -0.796 0.000
O2 0.000 0.852 0.000
N3 1.380 0.836 0.000
O4 1.777 1.898 0.000

Atom - Atom Distances (Å)

  Br1 O2 N3 O4
Br11.78332.62953.6471
O21.78331.37992.0619
N32.62951.37991.1335
O43.64712.06191.1335

picture of Bromine nitrite
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br1 O2 N3 111.828 O2 N3 O4 109.851
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 Br 0.195      
2 O -0.302      
3 N 0.237      
4 O -0.130      

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

  x y z Total
  -0.434 -1.386 0.000 1.452
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -34.722 0.658 0.000
y 0.658 -34.414 0.000
z 0.000 0.000 -33.351
Traceless
 xyz
x -0.840 0.658 0.000
y 0.658 -0.377 0.000
z 0.000 0.000 1.217
Polar
3z2-r22.434
x2-y2-0.309
xy0.658
xz0.000
yz0.000

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

  x y z
x 5.320 2.175 0.000
y 2.175 5.967 0.000
z 0.000 0.000 3.033

<r2> (averge value of r2) Å2

<r2> 137.883
(<r2>)1/2 11.742