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All results from a given calculation for BrONO (Bromine nitrite)

using model chemistry: CCSD(T)/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS trans 1A'
Energy calculated at CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-2777.105356
Energy at 298.15K-2777.109355
HF Energy-2776.386468
Nuclear repulsion energy225.182581
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 CCSD(T)/cc-pVDZ
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' 1786 1748        
2 A' 838 821        
3 A' 595 583        
4 A' 383 375        
5 A' 228 223        
6 A" 162 158        

Unscaled Zero Point Vibrational Energy (zpe) 1996.3 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 1954.0 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 CCSD(T)/cc-pVDZ
ABC
1.60817 0.06606 0.06345

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.747 -0.801 0.000
O2 0.000 0.926 0.000
N3 1.507 0.798 0.000
O4 1.951 1.878 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.88192.76363.8024
O21.88191.51232.1708
N32.76361.51231.1679
O43.80242.17081.1679

picture of Bromine nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br1 O2 N3 108.531 O2 N3 O4 107.488
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability