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

using model chemistry: MP4/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 MP4/cc-pVDZ
 hartrees
Energy at 0K-7772.091042
Energy at 298.15K-7772.100154
HF Energy-7771.459565
Nuclear repulsion energy804.019153
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 MP4/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 415 401        
2 A1 202 195        
3 E 514 497        
3 E 514 497        
4 E 145 140        
4 E 145 140        

Unscaled Zero Point Vibrational Energy (zpe) 967.6 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 935.6 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 MP4/cc-pVDZ
ABC
0.04110 0.04110 0.02093

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.707
Br2 0.000 1.844 -0.047
Br3 1.597 -0.922 -0.047
Br4 -1.597 -0.922 -0.047

Atom - Atom Distances (Å)
  N1 Br2 Br3 Br4
N11.99261.99261.9926
Br21.99263.19443.1944
Br31.99263.19443.1944
Br41.99263.19443.1944

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 106.561 Br2 N1 Br4 106.561
Br3 N1 Br4 106.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability