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

using model chemistry: MP2=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-7764.651032
Energy at 298.15K-7764.660337
HF Energy-7764.024462
Nuclear repulsion energy822.880096
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 MP2=FULL/6-31+G**
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 461 433 0.46      
2 A1 225 211 0.43      
3 E 571 537 21.53      
3 E 571 537 21.53      
4 E 160 151 0.35      
4 E 160 151 0.35      

Unscaled Zero Point Vibrational Energy (zpe) 1074.5 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 1009.2 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 MP2=FULL/6-31+G**
ABC
0.04311 0.04311 0.02199

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.715
Br2 0.000 1.800 -0.048
Br3 1.559 -0.900 -0.048
Br4 -1.559 -0.900 -0.048

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.95471.95471.9547
Br21.95473.11713.1171
Br31.95473.11713.1171
Br41.95473.11713.1171

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 105.751 Br2 N1 Br4 105.751
Br3 N1 Br4 105.751
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability