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

using model chemistry: QCISD(T)/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 QCISD(T)/6-31G*
 hartrees
Energy at 0K-2849.563121
Energy at 298.15K-2849.568314
HF Energy-2848.664593
Nuclear repulsion energy328.534808
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(T)/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' 1761 1689        
2 A' 1319 1266        
3 A' 796 764        
4 A' 724 695        
5 A' 554 532        
6 A' 380 365        
7 A' 215 206        
8 A" 703 675        
9 A" 110 106        

Unscaled Zero Point Vibrational Energy (zpe) 3281.6 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 3148.0 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(T)/6-31G*
ABC
0.39307 0.05692 0.04972

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.162 -0.535 0.000
O2 0.000 0.940 0.000
N3 1.437 0.548 0.000
O4 2.114 1.553 0.000
O5 1.715 -0.631 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.87832.81563.88522.8793
O21.87831.48932.20072.3261
N32.81561.48931.21241.2111
O43.88522.20071.21242.2205
O52.87932.32611.21112.2205

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 112.948 O2 N3 O4 108.653
O2 N3 O5 118.586 O4 N3 O5 132.761
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability