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

using model chemistry: MP4/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4/cc-pVTZ
 hartrees
Energy at 0K-7772.691852
Energy at 298.15K-7772.701062
HF Energy-7771.717165
Nuclear repulsion energy821.444117
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 MP4/cc-pVTZ
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 423 410        
2 A1 211 205        
3 E 558 541        
3 E 558 541        
4 E 149 144        
4 E 149 144        

Unscaled Zero Point Vibrational Energy (zpe) 1023.9 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 992.4 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 MP4/cc-pVTZ
ABC
0.04288 0.04288 0.02182

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.680
Br2 0.000 1.806 -0.045
Br3 1.564 -0.903 -0.045
Br4 -1.564 -0.903 -0.045

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.94661.94661.9466
Br21.94663.12853.1285
Br31.94663.12853.1285
Br41.94663.12853.1285

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 106.948 Br2 N1 Br4 106.948
Br3 N1 Br4 106.948
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability