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

using model chemistry: CCD/6-31G*

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 CCD/6-31G*
 hartrees
Energy at 0K-2774.530407
Energy at 298.15K-2774.534547
HF Energy-2773.876208
Nuclear repulsion energy228.289164
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 CCD/6-31G*
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' 1826 1728 202.67      
2 A' 891 843 184.46      
3 A' 701 664 275.18      
4 A' 437 414 13.40      
5 A' 256 242 0.02      
6 A" 161 152 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 2135.6 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 2021.3 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 CCD/6-31G*
ABC
1.71416 0.06784 0.06526

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.722 -0.805 0.000
O2 0.000 0.913 0.000
N3 1.455 0.809 0.000
O4 1.887 1.899 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.86332.71003.7577
O21.86331.45832.1294
N32.71001.45831.1726
O43.75772.12941.1726

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 108.737 O2 N3 O4 107.572
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability