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: CISD/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 CISD/6-31G*
 hartrees
Energy at 0K-7764.439548
Energy at 298.15K-7764.448992
HF Energy-7763.976738
Nuclear repulsion energy826.870416
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/6-31G*
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 462 428 1.02      
2 A1 238 220 0.32      
3 E 657 608 14.86      
3 E 657 608 14.86      
4 E 171 159 0.12      
4 E 171 159 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 1178.1 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 1090.7 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/6-31G*
ABC
0.04336 0.04336 0.02202

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.633
Br2 0.000 1.798 -0.042
Br3 1.557 -0.899 -0.042
Br4 -1.557 -0.899 -0.042

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.92081.92081.9208
Br21.92083.11473.1147
Br31.92083.11473.1147
Br41.92083.11473.1147

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 108.344 Br2 N1 Br4 108.344
Br3 N1 Br4 108.344
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability