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

using model chemistry: MP4/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-2852.222952
Energy at 298.15K-2852.227927
HF Energy-2851.204121
Nuclear repulsion energy325.933323
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 MP4/6-31G*
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' 1813 1771        
2 A' 1270 1241        
3 A' 740 723        
4 A' 696 680        
5 A' 448 438        
6 A' 344 336        
7 A' 204 199        
8 A" 675 659        
9 A" 114 112        

Unscaled Zero Point Vibrational Energy (zpe) 3152.1 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 3079.3 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 MP4/aug-cc-pVDZ
ABC
0.37820 0.05619 0.04892

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.197 -0.462 0.000
O2 0.000 0.959 0.000
N3 1.510 0.447 0.000
O4 2.230 1.421 0.000
O5 1.685 -0.749 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.85772.85563.91032.8958
O21.85771.59452.27762.3984
N32.85561.59451.21111.2081
O43.91032.27761.21112.2367
O52.89582.39841.20812.2367

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 111.393 O2 N3 O4 107.764
O2 N3 O5 117.024 O4 N3 O5 135.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability