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

using model chemistry: CCSD/cc-pVTZ

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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-2777.440742
Energy at 298.15K-2777.444921
HF Energy-2776.537965
Nuclear repulsion energy231.618899
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/cc-pVTZ
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' 1817 1710 248.15      
2 A' 900 847 159.41      
3 A' 704 662 324.68      
4 A' 448 422 20.50      
5 A' 255 240 0.02      
6 A" 165 155 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2144.4 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 2018.3 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 CCSD/cc-pVTZ
ABC
1.75340 0.06964 0.06698

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.725 -0.781 0.000
O2 0.000 0.889 0.000
N3 1.452 0.779 0.000
O4 1.901 1.845 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.82032.67743.7129
O21.82031.45602.1273
N32.67741.45601.1569
O43.71292.12731.1569

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 109.108 O2 N3 O4 108.469
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability