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All results from a given calculation for BrONO (Bromine nitrite)

using model chemistry: CBS-Q

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS trans 1A'
Energy calculated at CBS-Q
 hartrees
Energy at 0K-2777.699187
Energy at 298.15K-2777.693948
HF Energy-2773.964798
Nuclear repulsion energy235.444342
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 CBS-Q
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' 2067 2067 304.08      
2 A' 1014 1014 277.15      
3 A' 905 905 405.20      
4 A' 513 513 1.15      
5 A' 296 296 0.43      
6 A" 165 165 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 2479.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2479.7 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 CBS-Q
ABC
1.56126 0.06691 0.06416

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.678 -0.811 0.000
O2 0.000 0.862 0.000
N3 1.377 0.861 0.000
O4 1.761 1.931 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.80502.64823.6693
O21.80501.37652.0598
N32.64821.37651.1374
O43.66932.05981.1374

picture of Bromine nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br1 O2 N3 111.980 O2 N3 O4 109.669
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability