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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-7763.822678
Energy at 298.15K-7763.831745
HF Energy-7763.550593
Nuclear repulsion energy783.286674
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 CCD/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 386 371 2.75      
2 A1 199 191 0.76      
3 E 527 506 27.27      
3 E 527 506 27.27      
4 E 139 133 0.38      
4 E 139 133 0.38      

Unscaled Zero Point Vibrational Energy (zpe) 958.7 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 919.9 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 CCD/6-31G
ABC
0.03903 0.03903 0.01989

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.738
Br2 0.000 1.892 -0.049
Br3 1.638 -0.946 -0.049
Br4 -1.638 -0.946 -0.049

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N12.04932.04932.0493
Br22.04933.27683.2768
Br32.04933.27683.2768
Br42.04933.27683.2768

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 106.164 Br2 N1 Br4 106.164
Br3 N1 Br4 106.164
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability