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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-7764.562010
Energy at 298.15K-7764.571301
HF Energy-7764.023595
Nuclear repulsion energy820.336618
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 MP2/6-31+G**
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 459 432 0.39      
2 A1 223 210 0.43      
3 E 565 531 21.57      
3 E 565 531 21.57      
4 E 160 150 0.37      
4 E 160 150 0.37      

Unscaled Zero Point Vibrational Energy (zpe) 1065.6 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 1002.3 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 MP2/6-31+G**
ABC
0.04284 0.04284 0.02185

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.719
Br2 0.000 1.805 -0.048
Br3 1.563 -0.903 -0.048
Br4 -1.563 -0.903 -0.048

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.96121.96121.9612
Br21.96123.12653.1265
Br31.96123.12653.1265
Br41.96123.12653.1265

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 105.710 Br2 N1 Br4 105.710
Br3 N1 Br4 105.710
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability