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

using model chemistry: CID/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 CID/3-21G*
 hartrees
Energy at 0K-2838.016775
Energy at 298.15K-2838.022087
HF Energy-2837.467019
Nuclear repulsion energy329.687724
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 CID/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 1525 1419 196.54      
2 A' 1167 1086 293.47      
3 A' 871 810 171.38      
4 A' 796 741 28.54      
5 A' 646 601 6.96      
6 A' 410 381 0.27      
7 A' 231 215 0.53      
8 A" 682 634 19.32      
9 A" 98 92 0.51      

Unscaled Zero Point Vibrational Energy (zpe) 3212.9 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2989.6 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 CID/3-21G*
ABC
0.38707 0.05782 0.05031

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.167 -0.485 0.000
O2 0.000 0.941 0.000
N3 1.438 0.492 0.000
O4 2.190 1.470 0.000
O5 1.657 -0.720 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.84262.78183.88452.8339
O21.84261.50602.25262.3465
N32.78181.50601.23361.2322
O43.88452.25261.23362.2542
O52.83392.34651.23222.2542

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 111.956 O2 N3 O4 110.222
O2 N3 O5 117.601 O4 N3 O5 132.178
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability