National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 NBr (nitrogen monobromide)

using model chemistry: mPW1PW91/6-31G**

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ-
Energy calculated at mPW1PW91/6-31G**
 hartrees
Energy at 0K-2626.474649
Energy at 298.15K 
HF Energy-2626.474649
Nuclear repulsion energy72.326994
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 mPW1PW91/6-31G**
Mode Number Symmetry Frequency (cm-1) Scaled Frequency (cm-1) IR Intensities (km mol-1)
1 Σ 700 666 41.02

Unscaled Zero Point Vibrational Energy (zpe) 350.2 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 333.2 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 mPW1PW91/6-31G**
B
0.44114

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.494
Br2 0.000 0.000 0.299

Atom - Atom Distances (Å)

  N1 Br2
N11.7925
Br21.7925

picture of nitrogen monobromide
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Charges from optimized geometry at mPW1PW91/6-31G** Charges (e)

Number Element Mulliken CHELPG AIM ESP
1 N -0.142      
2 Br 0.142      

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

  x y z Total
  0.000 0.000 1.213 1.213
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -23.299 0.000 0.000
y 0.000 -23.299 0.000
z 0.000 0.000 -23.776
Traceless
 xyz
x 0.238 0.000 0.000
y 0.000 0.238 0.000
z 0.000 0.000 -0.477
Polar
3z2-r2-0.954
x2-y20.000
xy0.000
xz0.000
yz0.000

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

  x y z
x 2.205 0.000 0.000
y 0.000 2.205 0.000
z 0.000 0.000 4.897

<r2> (averge value of r2) Å2

<r2> 33.395
(<r2>)1/2 5.779