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

using model chemistry: CID/daug-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 CID/daug-cc-pVTZ
 hartrees
Energy at 0K-7772.501144
Energy at 298.15K 
HF Energy-7771.727414
Nuclear repulsion energy843.703946
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/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CID/daug-cc-pVTZ
ABC
0.04500 0.04500 0.02279

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.558
Br2 0.000 1.768 -0.037
Br3 1.531 -0.884 -0.037
Br4 -1.531 -0.884 -0.037

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.86521.86521.8652
Br21.86523.06173.0617
Br31.86523.06173.0617
Br41.86523.06173.0617

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 110.316 Br2 N1 Br4 110.316
Br3 N1 Br4 110.316
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability