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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-2777.286342
Energy at 298.15K-2777.290210
HF Energy-2776.466200
Nuclear repulsion energy225.428587
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/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' 1793 1700 323.36      
2 A' 807 765 79.90      
3 A' 572 542 246.04      
4 A' 318 302 163.59      
5 A' 212 201 0.91      
6 A" 153 145 0.15      

Unscaled Zero Point Vibrational Energy (zpe) 1927.5 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 1827.1 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/TZVP
ABC
1.50428 0.06613 0.06335

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -0.787 -0.755 0.000
O2 0.000 0.917 0.000
N3 1.569 0.720 0.000
O4 2.069 1.757 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4
Br11.84852.77953.8031
O21.84851.58122.2325
N32.77951.58121.1506
O43.80312.23251.1506

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 108.025 O2 N3 O4 108.593
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability