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All results from a given calculation for BrONO2 (Bromine nitrate)

using model chemistry: CCSD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-2849.597758
Energy at 298.15K-2849.602978
HF Energy-2848.666443
Nuclear repulsion energy329.510404
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(T)=FULL/6-31G*
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' 1778 1726        
2 A' 1328 1289        
3 A' 804 780        
4 A' 732 711        
5 A' 567 550        
6 A' 385 374        
7 A' 217 211        
8 A" 713 692        
9 A" 110 107        

Unscaled Zero Point Vibrational Energy (zpe) 3316.9 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 3219.7 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 CCSD(T)=FULL/6-31G*
ABC
0.39551 0.05727 0.05003

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.158 -0.536 0.000
O2 0.000 0.937 0.000
N3 1.429 0.549 0.000
O4 2.105 1.554 0.000
O5 1.710 -0.627 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.87362.80543.87462.8694
O21.87361.48082.19342.3173
N32.80541.48081.21071.2092
O43.87462.19341.21072.2161
O52.86942.31731.20922.2161

picture of Bromine nitrate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br1 O2 N3 112.992 O2 N3 O4 108.747
O2 N3 O5 118.615 O4 N3 O5 132.638
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability