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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-2852.151799
Energy at 298.15K-2852.156999
HF Energy-2851.218771
Nuclear repulsion energy330.149958
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 MP2/6-311G**
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' 1951 1854 175.48      
2 A' 1319 1253 257.47      
3 A' 795 755 239.22      
4 A' 739 702 1.15      
5 A' 502 477 210.27      
6 A' 384 365 36.03      
7 A' 213 202 0.70      
8 A" 723 687 9.47      
9 A" 112 106 0.89      

Unscaled Zero Point Vibrational Energy (zpe) 3368.3 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 3200.6 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 MP2/6-311G**
ABC
0.39710 0.05725 0.05004

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.167 -0.514 0.000
O2 0.000 0.928 0.000
N3 1.458 0.519 0.000
O4 2.122 1.513 0.000
O5 1.710 -0.647 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.85562.82133.86362.8805
O21.85561.51462.20072.3251
N32.82131.51461.19561.1926
O43.86362.20071.19562.1992
O52.88052.32511.19262.1992

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 113.291 O2 N3 O4 108.011
O2 N3 O5 117.890 O4 N3 O5 134.099
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability