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

using model chemistry: MP3=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3=FULL/6-31+G**
 hartrees
Energy at 0K-2849.578335
Energy at 298.15K-2849.583791
HF Energy-2848.701915
Nuclear repulsion energy334.267967
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 MP3=FULL/6-31+G**
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' 1866 1739 438.81      
2 A' 1407 1311 300.85      
3 A' 883 822 295.04      
4 A' 803 748 5.14      
5 A' 676 630 27.77      
6 A' 415 387 0.57      
7 A' 228 212 0.53      
8 A" 764 712 11.96      
9 A" 134 125 0.17      

Unscaled Zero Point Vibrational Energy (zpe) 3588.2 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3342.8 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 MP3=FULL/6-31+G**
ABC
0.41344 0.05851 0.05126

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.136 -0.554 0.000
O2 0.000 0.901 0.000
N3 1.390 0.581 0.000
O4 2.039 1.588 0.000
O5 1.712 -0.574 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.84532.76893.83022.8479
O21.84531.42632.15232.2594
N32.76891.42631.19861.1986
O43.83022.15231.19862.1866
O52.84792.25941.19862.1866

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 115.033 O2 N3 O4 109.857
O2 N3 O5 118.542 O4 N3 O5 131.601
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability