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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-7764.530578
Energy at 298.15K-7764.539858
HF Energy-7763.972380
Nuclear repulsion energy813.678012
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 QCISD/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 454 427 0.27      
2 A1 216 203 0.40      
3 E 575 541 26.52      
3 E 575 541 26.52      
4 E 158 149 0.30      
4 E 158 149 0.30      

Unscaled Zero Point Vibrational Energy (zpe) 1067.4 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 1004.8 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 QCISD/6-31G**
ABC
0.04205 0.04205 0.02139

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.677
Br2 0.000 1.824 -0.045
Br3 1.580 -0.912 -0.045
Br4 -1.580 -0.912 -0.045

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.96201.96201.9620
Br21.96203.15993.1599
Br31.96203.15993.1599
Br41.96203.15993.1599

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 107.275 Br2 N1 Br4 107.275
Br3 N1 Br4 107.275
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability