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All results from a given calculation for NBr (nitrogen monobromide)

using model chemistry: MP2/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 3Σ-
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-22.791738
Energy at 298.15K-22.794654
HF Energy-22.720414
Nuclear repulsion energy9.891450
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/CEP-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 814 787 55.36      

Unscaled Zero Point Vibrational Energy (zpe) 407.0 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 393.3 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/CEP-31G
B
0.40429

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.560
Br2 0.000 0.000 0.312

Atom - Atom Distances (Å)
  N1 Br2
N11.8724
Br21.8724

picture of nitrogen monobromide state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability