return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: HF/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 HF/6-31G*
 hartrees
Energy at 0K-2848.682102
Energy at 298.15K-2848.687750
HF Energy-2848.682102
Nuclear repulsion energy341.178863
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 HF/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' 1930 1734 622.03      
2 A' 1560 1401 426.04      
3 A' 1071 963 310.70      
4 A' 902 810 11.82      
5 A' 788 708 2.36      
6 A' 460 413 6.39      
7 A' 257 231 2.18      
8 A" 893 802 32.25      
9 A" 114 102 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 3987.0 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 3582.3 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 HF/6-31G*
ABC
0.44291 0.06032 0.05309

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.104 -0.578 0.000
O2 0.000 0.865 0.000
N3 1.336 0.620 0.000
O4 1.957 1.617 0.000
O5 1.704 -0.496 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.81652.71873.76682.8097
O21.81651.35832.09682.1810
N32.71871.35831.17411.1759
O43.76682.09681.17412.1284
O52.80972.18101.17592.1284

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 117.082 O2 N3 O4 111.574
O2 N3 O5 118.596 O4 N3 O5 129.830
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability