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

using model chemistry: MP2=FULL/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-7765.463914
Energy at 298.15K-7765.473373
HF Energy-7764.528087
Nuclear repulsion energy847.786227
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 MP2=FULL/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 436 410 1.24      
2 A1 244 229 0.34      
3 E 667 627 10.99      
3 E 667 627 10.99      
4 E 173 162 0.08      
4 E 173 162 0.08      

Unscaled Zero Point Vibrational Energy (zpe) 1179.4 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 1108.5 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 MP2=FULL/6-31G(2df,p)
ABC
0.04559 0.04559 0.02316

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.621
Br2 0.000 1.754 -0.041
Br3 1.519 -0.877 -0.041
Br4 -1.519 -0.877 -0.041

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.87461.87461.8746
Br21.87463.03723.0372
Br31.87463.03723.0372
Br41.87463.03723.0372

picture of Nitrogen Tribromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 N1 Br3 108.208 Br2 N1 Br4 108.208
Br3 N1 Br4 108.208
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability