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

using model chemistry: QCISD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at QCISD/cc-pVDZ
 hartrees
Energy at 0K-7772.065727
Energy at 298.15K-7772.075004
HF Energy-7771.465523
Nuclear repulsion energy812.117665
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 QCISD/cc-pVDZ
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 444 426 0.18      
2 A1 213 204 0.46      
3 E 586 562 30.59      
3 E 586 562 30.59      
4 E 153 147 0.31      
4 E 153 147 0.31      

Unscaled Zero Point Vibrational Energy (zpe) 1067.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1024.2 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 QCISD/cc-pVDZ
ABC
0.04183 0.04183 0.02125

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVDZ

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 1.585 -0.915 -0.043
Br4 -1.585 -0.915 -0.043

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.95671.95671.9567
Br21.95673.17073.1707
Br31.95673.17073.1707
Br41.95673.17073.1707

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 108.231 Br2 N1 Br4 108.231
Br3 N1 Br4 108.231
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability