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All results from a given calculation for BrNO (Nitrosyl bromide)

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 CS 1A'
Energy calculated at MP2/CEP-31G
 hartrees
Energy at 0K-38.604868
Energy at 298.15K-38.608183
HF Energy-38.305350
Nuclear repulsion energy28.189252
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 A' 1518 1467 399.99      
2 A' 451 436 39.46      
3 A' 215 207 45.48      

Unscaled Zero Point Vibrational Energy (zpe) 1091.9 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 1055.1 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
ABC
2.50432 0.10580 0.10151

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.514 -1.463 0.000
Br2 0.000 0.801 0.000
O3 -0.449 -2.223 0.000

Atom - Atom Distances (Å)
  N1 Br2 O3
N12.32131.2268
Br22.32133.0569
O31.22683.0569

picture of Nitrosyl bromide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br2 N1 O3 115.486
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability