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

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-7763.815328
Energy at 298.15K-7763.824257
HF Energy-7763.541589
Nuclear repulsion energy775.921089
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 MP2/6-31G
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 357 342 4.95      
2 A1 188 180 0.93      
3 E 485 464 16.94      
3 E 485 464 16.94      
4 E 131 125 0.52      
4 E 131 125 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 887.8 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 849.5 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 MP2/6-31G
ABC
0.03843 0.03843 0.01967

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.818
Br2 0.000 1.903 -0.055
Br3 1.648 -0.951 -0.055
Br4 -1.648 -0.951 -0.055

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N12.09332.09332.0933
Br22.09333.29553.2955
Br32.09333.29553.2955
Br42.09333.29553.2955

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 103.843 Br2 N1 Br4 103.843
Br3 N1 Br4 103.843
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability