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

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-2777.127106
Energy at 298.15K-2777.131211
HF Energy-2776.409276
Nuclear repulsion energy227.966639
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/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' 1813 1736 246.97      
2 A' 885 847 174.03      
3 A' 656 628 236.20      
4 A' 420 402 17.28      
5 A' 245 235 0.00      
6 A" 166 159 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 2092.6 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 2003.4 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 QCISD/6-311G*
ABC
1.71767 0.06744 0.06489

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.727 -0.805 0.000
O2 0.000 0.910 0.000
N3 1.467 0.817 0.000
O4 1.897 1.896 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.86232.72803.7649
O21.86231.46992.1376
N32.72801.46991.1612
O43.76492.13761.1612

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 109.343 O2 N3 O4 108.094
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability