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

using model chemistry: CCD/6-311G*

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 CCD/6-311G*
 hartrees
Energy at 0K-2777.111307
Energy at 298.15K-2777.115472
HF Energy-2776.411915
Nuclear repulsion energy229.600484
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 CCD/6-311G*
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' 1852 1769 224.27      
2 A' 906 865 202.06      
3 A' 705 674 298.17      
4 A' 442 422 13.06      
5 A' 259 247 0.01      
6 A" 162 155 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 2162.5 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 2065.4 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 CCD/6-311G*
ABC
1.76775 0.06839 0.06584

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.715 -0.806 0.000
O2 0.000 0.906 0.000
N3 1.443 0.823 0.000
O4 1.866 1.900 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.85472.70333.7394
O21.85471.44492.1145
N32.70331.44491.1574
O43.73942.11451.1574

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 109.397 O2 N3 O4 108.180
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability