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

using model chemistry: B2PLYP=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 B2PLYP=FULL/3-21G*
 hartrees
Energy at 0K-2839.951759
Energy at 298.15K-2839.956818
HF Energy-2839.697164
Nuclear repulsion energy323.463785
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 B2PLYP=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' 1436 1436 75.92      
2 A' 1059 1059 244.97      
3 A' 744 744 130.53      
4 A' 722 722 9.65      
5 A' 541 541 20.36      
6 A' 359 359 1.41      
7 A' 202 202 0.08      
8 A" 601 601 8.27      
9 A" 118 118 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 2890.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2890.9 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 B2PLYP=FULL/3-21G*
ABC
0.36179 0.05621 0.04865

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.199 -0.441 0.000
O2 0.000 0.982 0.000
N3 1.498 0.426 0.000
O4 2.298 1.396 0.000
O5 1.637 -0.822 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.86092.83253.94992.8607
O21.86091.59762.33472.4356
N32.83251.59761.25761.2554
O43.94992.33471.25762.3145
O52.86072.43561.25542.3145

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 109.732 O2 N3 O4 109.133
O2 N3 O5 116.724 O4 N3 O5 134.143
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability