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

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-7771.926499
Energy at 298.15K-7771.935948
HF Energy-7771.428824
Nuclear repulsion energy828.564353
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 CISD/6-311G*
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 441 408 1.77      
2 A1 237 219 0.34      
3 E 681 630 13.18      
3 E 681 630 13.18      
4 E 168 155 0.09      
4 E 168 155 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 1187.3 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 1098.6 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 CISD/6-311G*
ABC
0.04343 0.04343 0.02200

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.582
Br2 0.000 1.799 -0.039
Br3 1.558 -0.899 -0.039
Br4 -1.558 -0.899 -0.039

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.90291.90291.9029
Br21.90293.11573.1157
Br31.90293.11573.1157
Br41.90293.11573.1157

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 109.907 Br2 N1 Br4 109.907
Br3 N1 Br4 109.907
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability