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

using model chemistry: MP2/SDD

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 MP2/SDD
 hartrees
Energy at 0K-217.493097
Energy at 298.15K-217.496710
HF Energy-217.026016
Nuclear repulsion energy86.855087
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/SDD
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' 1505 1453 194.37      
2 A' 658 635 14.69      
3 A' 537 519 137.71      
4 A' 283 273 59.48      
5 A' 166 160 1.13      
6 A" 130 126 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 1639.4 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1582.5 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/SDD
ABC
1.19510 0.05919 0.05640

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.864 -0.760 0.000
O2 0.000 1.001 0.000
N3 1.705 0.673 0.000
O4 2.290 1.736 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.96192.94224.0226
O21.96191.73642.4049
N32.94221.73641.2134
O44.02262.40491.2134

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 105.251 O2 N3 O4 107.915
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability