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

using model chemistry: QCISD(T)/TZVP

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(T)/TZVP
 hartrees
Energy at 0K-2852.358913
Energy at 298.15K-2852.364070
HF Energy-2851.288700
Nuclear repulsion energy329.119865
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(T)/TZVP
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' 1726 1663        
2 A' 1293 1245        
3 A' 807 777        
4 A' 730 703        
5 A' 540 520        
6 A' 377 363        
7 A' 207 199        
8 A" 675 651        
9 A" 94 91        

Unscaled Zero Point Vibrational Energy (zpe) 3224.4 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 3105.8 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 QCISD(T)/TZVP
ABC
0.39760 0.05675 0.04966

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.171 -0.520 0.000
O2 0.000 0.927 0.000
N3 1.453 0.531 0.000
O4 2.129 1.523 0.000
O5 1.723 -0.639 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.86132.82683.88102.8959
O21.86131.50632.21072.3278
N32.82681.50631.20031.2005
O43.88102.21071.20032.2000
O52.89592.32781.20052.2000

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 113.747 O2 N3 O4 109.006
O2 N3 O5 118.199 O4 N3 O5 132.795
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability