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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-7735.355305
Energy at 298.15K-7735.364538
HF Energy-7734.827900
Nuclear repulsion energy812.766442
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 MP2/3-21G*
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 436 415 1.35      
2 A1 211 200 0.37      
3 E 579 551 30.71      
3 E 579 551 30.71      
4 E 149 142 0.31      
4 E 149 142 0.31      

Unscaled Zero Point Vibrational Energy (zpe) 1051.0 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 999.9 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 MP2/3-21G*
ABC
0.04212 0.04212 0.02153

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.759
Br2 0.000 1.819 -0.051
Br3 1.575 -0.909 -0.051
Br4 -1.575 -0.909 -0.051

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.99081.99081.9908
Br21.99083.14993.1499
Br31.99083.14993.1499
Br41.99083.14993.1499

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 104.584 Br2 N1 Br4 104.584
Br3 N1 Br4 104.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability