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

using model chemistry: QCISD/3-21G

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 QCISD/3-21G
 hartrees
Energy at 0K-2763.332231
Energy at 298.15K-2763.336162
HF Energy-2762.882016
Nuclear repulsion energy218.496794
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 QCISD/3-21G
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' 1366 1324 128.38      
2 A' 789 765 149.13      
3 A' 677 657 13.74      
4 A' 364 352 5.21      
5 A' 208 202 0.08      
6 A" 142 138 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1773.4 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1718.8 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 QCISD/3-21G
ABC
1.40056 0.06268 0.05999

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.800 -0.785 0.000
O2 0.000 0.958 0.000
N3 1.588 0.734 0.000
O4 2.110 1.836 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.91782.82963.9167
O21.91781.60322.2856
N32.82961.60321.2202
O43.91672.28561.2202

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 106.617 O2 N3 O4 107.320
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability