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

using model chemistry: MP2=FULL/aug-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 MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-7772.142843
Energy at 298.15K-7772.152127
HF Energy-7771.483007
Nuclear repulsion energy819.585942
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/aug-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 445 432 0.61      
2 A1 219 212 0.37      
3 E 577 559 20.55      
3 E 577 559 20.55      
4 E 154 150 0.34      
4 E 154 150 0.34      

Unscaled Zero Point Vibrational Energy (zpe) 1062.7 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1030.0 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 MP2=FULL/aug-cc-pVDZ
ABC
0.04270 0.04270 0.02175

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.690
Br2 0.000 1.810 -0.046
Br3 1.567 -0.905 -0.046
Br4 -1.567 -0.905 -0.046

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.95361.95361.9536
Br21.95363.13423.1342
Br31.95363.13423.1342
Br41.95363.13423.1342

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 106.673 Br2 N1 Br4 106.673
Br3 N1 Br4 106.673
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability