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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-7764.436564
Energy at 298.15K-7764.446017
HF Energy-7763.976893
Nuclear repulsion energy827.542134
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 CID/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 462 427 1.08      
2 A1 239 221 0.32      
3 E 662 611 13.28      
3 E 662 611 13.28      
4 E 172 159 0.12      
4 E 172 159 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 1184.2 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 1093.8 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 CID/6-31G*
ABC
0.04342 0.04342 0.02205

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.630
Br2 0.000 1.797 -0.042
Br3 1.556 -0.899 -0.042
Br4 -1.556 -0.899 -0.042

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.91851.91851.9185
Br21.91853.11253.1125
Br31.91853.11253.1125
Br41.91853.11253.1125

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 108.420 Br2 N1 Br4 108.420
Br3 N1 Br4 108.420
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability