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

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-2849.528878
Energy at 298.15K-2849.534195
HF Energy-2848.670639
Nuclear repulsion energy331.046756
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 QCISD/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' 1773 1689 309.67      
2 A' 1364 1299 274.21      
3 A' 839 799 231.30      
4 A' 760 724 0.63      
5 A' 622 593 35.86      
6 A' 399 380 0.19      
7 A' 225 214 0.17      
8 A" 742 706 15.34      
9 A" 112 106 0.28      

Unscaled Zero Point Vibrational Energy (zpe) 3417.6 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3254.5 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 QCISD/6-31G*
ABC
0.40253 0.05764 0.05042

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.148 -0.549 0.000
O2 0.000 0.925 0.000
N3 1.411 0.569 0.000
O4 2.075 1.577 0.000
O5 1.714 -0.598 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.86882.79283.86112.8622
O21.86881.45542.17472.2930
N32.79281.45541.20691.2057
O43.86112.17471.20692.2049
O52.86222.29301.20572.2049

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 113.731 O2 N3 O4 109.190
O2 N3 O5 118.708 O4 N3 O5 132.102
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability