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

using model chemistry: MP3=FULL/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 MP3=FULL/TZVP
 hartrees
Energy at 0K-7772.595332
Energy at 298.15K-7772.604735
HF Energy-7771.563313
Nuclear repulsion energy826.116753
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=FULL/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 451 421 1.16      
2 A1 230 215 0.36      
3 E 648 605 19.80      
3 E 648 605 19.80      
4 E 160 150 0.15      
4 E 160 150 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 1148.9 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 1072.8 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=FULL/TZVP
ABC
0.04322 0.04322 0.02192

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.606
Br2 0.000 1.802 -0.040
Br3 1.561 -0.901 -0.040
Br4 -1.561 -0.901 -0.040

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.91481.91481.9148
Br21.91483.12163.1216
Br31.91483.12163.1216
Br41.91483.12163.1216

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 109.201 Br2 N1 Br4 109.201
Br3 N1 Br4 109.201
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability