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

using model chemistry: CCSD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-2852.355750
Energy at 298.15K-2852.360913
HF Energy-2851.290043
Nuclear repulsion energy329.623818
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)/TZVP
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' 1739 1674        
2 A' 1298 1249        
3 A' 812 782        
4 A' 735 708        
5 A' 551 530        
6 A' 380 366        
7 A' 209 201        
8 A" 680 655        
9 A" 86 83        

Unscaled Zero Point Vibrational Energy (zpe) 3245.4 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 3123.7 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)/TZVP
ABC
0.39956 0.05690 0.04981

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.167 -0.525 0.000
O2 0.000 0.924 0.000
N3 1.447 0.537 0.000
O4 2.119 1.531 0.000
O5 1.722 -0.630 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.86072.82163.87602.8916
O21.86071.49772.20382.3201
N32.82161.49771.19941.1995
O43.87602.20381.19942.1971
O52.89162.32011.19952.1971

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 113.881 O2 N3 O4 109.093
O2 N3 O5 118.255 O4 N3 O5 132.652
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability