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

using model chemistry: MP2/3-21G*

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 MP2/3-21G*
 hartrees
Energy at 0K-2763.635739
Energy at 298.15K-2763.639568
HF Energy-2763.092492
Nuclear repulsion energy219.996641
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 MP2/3-21G*
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' 1277 1215 133.86      
2 A' 734 698 66.49      
3 A' 634 603 204.99      
4 A' 345 328 67.08      
5 A' 204 194 2.07      
6 A" 129 123 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 1661.3 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 1580.4 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 MP2/3-21G*
ABC
1.23380 0.06445 0.06125

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.840 -0.711 0.000
O2 0.000 0.976 0.000
N3 1.618 0.586 0.000
O4 2.258 1.623 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.88492.77963.8789
O21.88491.66472.3491
N32.77961.66471.2182
O43.87892.34911.2182

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 102.909 O2 N3 O4 108.143
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability