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

using model chemistry: MP2=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-2838.164727
Energy at 298.15K-2838.169750
HF Energy-2837.449490
Nuclear repulsion energy322.309897
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 MP2=FULL/3-21G*
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' 1751 1660 7.34      
2 A' 1052 998 218.63      
3 A' 736 698 187.00      
4 A' 714 677 56.37      
5 A' 513 487 119.17      
6 A' 359 340 22.46      
7 A' 207 196 0.16      
8 A" 606 575 6.82      
9 A" 102 97 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 3020.5 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 2863.4 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 MP2=FULL/3-21G*
ABC
0.35419 0.05607 0.04840

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.207 -0.418 0.000
O2 0.000 1.000 0.000
N3 1.517 0.388 0.000
O4 2.332 1.352 0.000
O5 1.621 -0.861 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.86232.84053.95722.8622
O21.86231.63542.35872.4677
N32.84051.63541.26251.2533
O43.95722.35871.26252.3242
O52.86222.46771.25332.3242

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 108.430 O2 N3 O4 108.275
O2 N3 O5 116.736 O4 N3 O5 134.989
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability