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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-7764.515737
Energy at 298.15K-7764.525095
HF Energy-7763.974805
Nuclear repulsion energy820.725273
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 MP3/6-31G*
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 465 436 0.41      
2 A1 230 216 0.31      
3 E 605 568 20.95      
3 E 605 568 20.95      
4 E 165 155 0.24      
4 E 165 155 0.24      

Unscaled Zero Point Vibrational Energy (zpe) 1116.8 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 1048.2 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 MP3/6-31G*
ABC
0.04276 0.04276 0.02174

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.661
Br2 0.000 1.810 -0.044
Br3 1.567 -0.905 -0.044
Br4 -1.567 -0.905 -0.044

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.94201.94201.9420
Br21.94203.13443.1344
Br31.94203.13443.1344
Br41.94203.13443.1344

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 107.608 Br2 N1 Br4 107.608
Br3 N1 Br4 107.608
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability