National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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III.D.1.a.

All results from a given calculation for NBr3 (Nitrogen Tribromide)

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

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at mPW1PW91/6-31G**
 hartrees
Energy at 0K-7770.213587
Energy at 298.15K 
HF Energy-7770.213587
Nuclear repulsion energy824.414761
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 A1 476 453 0.56
2 A1 225 214 0.36
3 E 579 551 53.78
3 E 579 551 53.77
4 E 158 151 0.53
4 E 158 151 0.53

Unscaled Zero Point Vibrational Energy (zpe) 1087.5 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 1034.7 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**
ABC
0.04314 0.04314 0.02193

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.653
Br2 0.000 1.802 -0.044
Br3 1.561 -0.901 -0.044
Br4 -1.561 -0.901 -0.044

Atom - Atom Distances (Å)

  N1 Br2 Br3 Br4
N11.93191.93191.9319
Br21.93193.12113.1211
Br31.93193.12113.1211
Br41.93193.12113.1211

picture of Nitrogen Tribromide
More geometry information

Calculated Bond Angles

atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 N1 Br3 107.760 Br2 N1 Br4 107.760
Br3 N1 Br4 107.760
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 -0.363      
2 Br 0.121      
3 Br 0.121      
4 Br 0.121      

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 -0.763 0.763
CHELPG        
AIM        

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
 xyz
x -56.120 0.000 0.000
y 0.000 -56.120 0.000
z 0.000 0.000 -60.839
Traceless
 xyz
x 2.359 0.000 0.000
y 0.000 2.359 0.000
z 0.000 0.000 -4.719
Polar
3z2-r2-9.438
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 11.013 0.000 0.000
y 0.000 11.012 0.000
z 0.000 0.000 5.482

<r2> (averge value of r2) Å2

<r2> 380.165
(<r2>)1/2 19.498