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

using model chemistry: CCSD(T)/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/6-31G*
 hartrees
Energy at 0K-2699.592542
Energy at 298.15K-2699.596021
HF Energy-2699.084416
Nuclear repulsion energy137.023360
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 CCSD(T)/6-31G*
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' 1830 1761        
2 A' 550 530        
3 A' 278 267        

Unscaled Zero Point Vibrational Energy (zpe) 1329.1 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 1278.7 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 CCSD(T)/6-31G*
ABC
2.71484 0.12126 0.11608

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.493 -1.373 0.000
Br2 0.000 0.748 0.000
O3 -0.432 -2.072 0.000

Atom - Atom Distances (Å)
  N1 Br2 O3
N12.17741.1597
Br22.17742.8534
O31.15972.8534

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 114.023
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability