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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-2852.156989
HF Energy-2851.218791
Nuclear repulsion energy330.165327
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
4/u)
Dep P Dep U
1 A' 1951 1854 175.45      
2 A' 1319 1253 257.48      
3 A' 795 756 239.28      
4 A' 739 703 1.17      
5 A' 503 478 210.19      
6 A' 384 365 35.97      
7 A' 213 202 0.69      
8 A" 723 687 9.47      
9 A" 112 106 0.89      

Unscaled Zero Point Vibrational Energy (zpe) 3368.7 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 3201.3 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 MP2/6-311G*
ABC
0.39709 0.05726 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 -1.134 -0.582 0.000
O2 0.000 0.891 0.000
N3 1.386 0.614 0.000
O4 1.996 1.647 0.000
O5 1.754 -0.530 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.85962.78983.84342.8886
O21.85961.41352.13462.2574
N32.78981.41351.20021.2015
O43.84342.13461.20022.1907
O52.88862.25741.20152.1907

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 116.269 O2 N3 O4 109.241
O2 N3 O5 119.144 O4 N3 O5 131.615
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability