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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-2848.947241
Energy at 298.15K-2848.952379
HF Energy-2848.379350
Nuclear repulsion energy321.203515
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 CCD/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' 1691 1623 258.77      
2 A' 1243 1193 248.22      
3 A' 783 752 219.34      
4 A' 722 693 7.11      
5 A' 557 535 93.93      
6 A' 373 358 4.37      
7 A' 208 199 0.04      
8 A" 681 653 14.05      
9 A" 94 90 1.19      

Unscaled Zero Point Vibrational Energy (zpe) 3176.4 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 3047.8 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 CCD/6-31G
ABC
0.38199 0.05406 0.04736

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.192 -0.551 0.000
O2 0.000 0.957 0.000
N3 1.470 0.569 0.000
O4 2.168 1.584 0.000
O5 1.763 -0.629 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.92282.88793.98152.9563
O21.92281.52002.25682.3714
N32.88791.52001.23261.2329
O43.98152.25681.23262.2498
O52.95632.37141.23292.2498

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 113.511 O2 N3 O4 109.703
O2 N3 O5 118.582 O4 N3 O5 131.716
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability