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

using model chemistry: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-292.194785
Energy at 298.15K-292.199483
HF Energy-291.589183
Nuclear repulsion energy147.735143
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/LANL2DZ
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' 1855 1786 38.72      
2 A' 1122 1080 222.02      
3 A' 679 654 236.36      
4 A' 635 612 4.62      
5 A' 395 381 195.51      
6 A' 296 285 210.06      
7 A' 169 163 2.46      
8 A" 579 558 4.85      
9 A" 91 88 2.70      

Unscaled Zero Point Vibrational Energy (zpe) 2910.7 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 2803.3 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/LANL2DZ
ABC
0.34682 0.05048 0.04407

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.259 -0.503 0.000
O2 0.000 0.997 0.000
N3 1.590 0.490 0.000
O4 2.314 1.523 0.000
O5 1.804 -0.748 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.95883.01804.10773.0734
O21.95881.66942.37292.5101
N33.01801.66941.26101.2562
O44.10772.37291.26102.3272
O53.07342.51011.25622.3272

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 112.323 O2 N3 O4 107.324
O2 N3 O5 117.485 O4 N3 O5 135.190
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability