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

using model chemistry: QCISD(T)/6-311+G(3df,2p)

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(T)/6-311+G(3df,2p)
 hartrees
Energy at 0K-7772.246660
Energy at 298.15K 
HF Energy-7771.455917
Nuclear repulsion energy821.916215
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(T)/6-311+G(3df,2p)
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 440 419        
2 A1 215 205        
3 E 580 553        
3 E 580 553        
4 E 152 145        
4 E 151 144        

Unscaled Zero Point Vibrational Energy (zpe) 1059.0 cm-1
Scaled (by 0.9537) Zero Point Vibrational Energy (zpe) 1010.0 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(T)/6-311+G(3df,2p)
ABC
0.04285 0.04285 0.02177

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/6-311+G(3df,2p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.643
Br2 0.000 1.809 -0.043
Br3 1.566 -0.904 -0.043
Br4 -1.566 -0.904 -0.043

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.93411.93411.9341
Br21.93413.13263.1326
Br31.93413.13263.1326
Br41.93413.13263.1326

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 108.158 Br2 N1 Br4 108.158
Br3 N1 Br4 108.158
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability