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All results from a given calculation for BrONO2 (Bromine nitrate)

using model chemistry: MP2/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/Def2TZVPP
 hartrees
Energy at 0K-2852.538498
Energy at 298.15K-2852.543691
HF Energy-2851.323633
Nuclear repulsion energy334.027940
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/Def2TZVPP
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' 1914 1821 209.54      
2 A' 1298 1235 235.14      
3 A' 780 742 142.51      
4 A' 759 722 62.30      
5 A' 492 468 189.40      
6 A' 380 362 84.64      
7 A' 215 205 0.84      
8 A" 720 685 6.95      
9 A" 116 110 0.53      

Unscaled Zero Point Vibrational Energy (zpe) 3336.8 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 3175.0 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 MP2/Def2TZVPP
ABC
0.39915 0.05893 0.05135

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Br1 -1.121 -0.542 0.000
O2 0.000 0.895 0.000
N3 1.370 0.566 0.000
O4 2.024 1.571 0.000
O5 1.684 -0.591 0.000

Atom - Atom Distances (Å)
  Br1 O2 N3 O4 O5
Br11.82272.72683.78902.8055
O21.82271.40882.13372.2456
N32.72681.40881.19861.1992
O43.78902.13371.19862.1886
O52.80552.24561.19922.1886

picture of Bromine nitrate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Br1 O2 N3 114.484 O2 N3 O4 109.572
O2 N3 O5 118.649 O4 N3 O5 131.779
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability