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

using model chemistry: CCSD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at CCSD(T)/TZVP
 hartrees
Energy at 0K-7772.463499
Energy at 298.15K-7772.472691
HF Energy-7771.558242
Nuclear repulsion energy811.986716
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 CCSD(T)/TZVP
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 439 423        
2 A1 204 197        
3 E 553 532        
3 E 553 532        
4 E 145 139        
4 E 144 139        

Unscaled Zero Point Vibrational Energy (zpe) 1019.3 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 981.1 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 CCSD(T)/TZVP
ABC
0.04181 0.04181 0.02124

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.648
Br2 0.000 1.831 -0.043
Br3 1.586 -0.915 -0.043
Br4 -1.586 -0.915 -0.043

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.95691.95691.9569
Br21.95693.17133.1713
Br31.95693.17133.1713
Br41.95693.17133.1713

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 108.247 Br2 N1 Br4 108.247
Br3 N1 Br4 108.247
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability