return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-7764.572535
Energy at 298.15K-7764.581939
HF Energy-7764.027257
Nuclear repulsion energy825.619557
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 MP3/6-31+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 479 446 1.11      
2 A1 232 216 0.36      
3 E 613 571 19.16      
3 E 613 571 19.16      
4 E 168 156 0.23      
4 E 168 156 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 1136.2 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 1057.2 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 MP3/6-31+G**
ABC
0.04330 0.04330 0.02204

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.672
Br2 0.000 1.798 -0.045
Br3 1.557 -0.899 -0.045
Br4 -1.557 -0.899 -0.045

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.93511.93511.9351
Br21.93513.11343.1134
Br31.93513.11343.1134
Br41.93513.11343.1134

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 107.120 Br2 N1 Br4 107.120
Br3 N1 Br4 107.120
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability